4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid

C11H7N7O4 — CID 169342609

IUPAC4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
SMILESN#CC(=CNc1ccc(C(=O)O)c([N+](=O)[O-])c1)c1nn[nH]n1
InChIInChI=1S/C11H7N7O4/c12-4-6(10-14-16-17-15-10)5-13-7-1-2-8(11(19)20)9(3-7)18(21)22/h1-3,5,13H,(H,19,20)(H,14,15,16,17)
InChIKeyLCWUWNWSKOBDCO-UHFFFAOYSA-N
MW301.22 g/mol
LogP0.78
Rot. Bonds5

About 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid (PubChem CID 169342609) has the molecular formula C11H7N7O4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
PubChem CID169342609
Molecular FormulaC11H7N7O4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
SMILESN#CC(=CNc1ccc(C(=O)O)c([N+](=O)[O-])c1)c1nn[nH]n1
InChIInChI=1S/C11H7N7O4/c12-4-6(10-14-16-17-15-10)5-13-7-1-2-8(11(19)20)9(3-7)18(21)22/h1-3,5,13H,(H,19,20)(H,14,15,16,17)
InChIKeyLCWUWNWSKOBDCO-UHFFFAOYSA-N
XLogP0.78
TPSA170.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
CID 169346232
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
3-[4-(2,6-dimethylmorpholin-4-yl)-3-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343041
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 169345263
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 169344364
3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid (CID 169342609) is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid is N#CC(=CNc1ccc(C(=O)O)c([N+](=O)[O-])c1)c1nn[nH]n1.
What is the InChIKey of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid?
The InChIKey is LCWUWNWSKOBDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N7O4/c12-4-6(10-14-16-17-15-10)5-13-7-1-2-8(11(19)20)9(3-7)18(21)22/h1-3,5,13H,(H,19,20)(H,14,15,16,17).
What are the key properties of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid?
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid has a molecular weight of 301.22 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid is sourced from PubChem (CID 169342609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).