2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid

C12H9IN6O2 — CID 169344018

IUPAC2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid
SMILESCc1cc(I)cc(C(=O)O)c1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H9IN6O2/c1-6-2-8(13)3-9(12(20)21)10(6)15-5-7(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,20,21)(H,16,17,18,19)
InChIKeyGRBRWRIPBWRDHN-UHFFFAOYSA-N
MW396.15 g/mol
LogP1.79
Rot. Bonds4

About 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid (PubChem CID 169344018) has the molecular formula C12H9IN6O2 and a molecular weight of 396.15 g/mol. Its IUPAC name is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid
PubChem CID169344018
Molecular FormulaC12H9IN6O2
Molecular Weight396.15 g/mol
Exact Mass395.98
IUPAC Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid
SMILESCc1cc(I)cc(C(=O)O)c1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H9IN6O2/c1-6-2-8(13)3-9(12(20)21)10(6)15-5-7(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,20,21)(H,16,17,18,19)
InChIKeyGRBRWRIPBWRDHN-UHFFFAOYSA-N
XLogP1.79
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic 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-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide
CID 169344790
2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
CID 169343368
6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169343904
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741
3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
CID 169342993
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
CID 169346232
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid
CID 169346313
3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342726
(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 51539224

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid?
The IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid (CID 169344018) is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid.
What is the SMILES notation for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid?
The canonical SMILES for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid is Cc1cc(I)cc(C(=O)O)c1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid?
The InChIKey is GRBRWRIPBWRDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN6O2/c1-6-2-8(13)3-9(12(20)21)10(6)15-5-7(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,20,21)(H,16,17,18,19).
What are the key properties of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid?
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid has a molecular weight of 396.15 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid is sourced from PubChem (CID 169344018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).