NRO

3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid

Created:	2008-03-17
Last modified:	2024-09-27

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2 entries where NRO is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

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Chemical Component Summary
Name	3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[5-(2-nitropent-1-enyl)furan-2-yl]benzoic acid
Formula	C₁₆ H₁₅ N O₅
Molecular Weight	301.294
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)/C(=C\c1oc(cc1)c2cccc(C(=O)O)c2)CCC
SMILES	CACTVS	3.341	CCCC(=Cc1oc(cc1)c2cccc(c2)C(O)=O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	CCCC(=Cc1ccc(o1)c2cccc(c2)C(=O)O)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.341	CCC\C(=C\c1oc(cc1)c2cccc(c2)C(O)=O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCC(=Cc1ccc(o1)c2cccc(c2)C(=O)O)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
InChIKey	InChI	1.03	IRHZCQDCMUWUKV-RAXLEYEMSA-N

Drug Info: DrugBank

DrugBank ID	DB08302
Name	3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
Groups	experimental
Synonyms	3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Peroxisome proliferator-activated receptor gamma	MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDL...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682