5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid

C13H13N7O2 — CID 169346232

IUPAC5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
SMILESCN(C)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1C(=O)O
InChIInChI=1S/C13H13N7O2/c1-20(2)11-4-3-9(5-10(11)13(21)22)15-7-8(6-14)12-16-18-19-17-12/h3-5,7,15H,1-2H3,(H,21,22)(H,16,17,18,19)
InChIKeyIPMXOVMXVORZNO-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.94
Rot. Bonds5

About 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid

5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid (PubChem CID 169346232) has the molecular formula C13H13N7O2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid.

Molecular Properties

Compound Name5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
PubChem CID169346232
Molecular FormulaC13H13N7O2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
SMILESCN(C)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1C(=O)O
InChIInChI=1S/C13H13N7O2/c1-20(2)11-4-3-9(5-10(11)13(21)22)15-7-8(6-14)12-16-18-19-17-12/h3-5,7,15H,1-2H3,(H,21,22)(H,16,17,18,19)
InChIKeyIPMXOVMXVORZNO-UHFFFAOYSA-N
XLogP0.94
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 169344364
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
CID 169342609
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 169345263
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
CID 169343409
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid
CID 169345602
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid
CID 169344018

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid?
The IUPAC name of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid (CID 169346232) is 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid.
What is the SMILES notation for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid?
The canonical SMILES for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid is CN(C)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1C(=O)O.
What is the InChIKey of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid?
The InChIKey is IPMXOVMXVORZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2/c1-20(2)11-4-3-9(5-10(11)13(21)22)15-7-8(6-14)12-16-18-19-17-12/h3-5,7,15H,1-2H3,(H,21,22)(H,16,17,18,19).
What are the key properties of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid?
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid has a molecular weight of 299.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid is sourced from PubChem (CID 169346232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).