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

C12H9BrN6O2 — CID 169343368

IUPAC2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H9BrN6O2/c1-6-2-9(13)8(12(20)21)3-10(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)
InChIKeyQBQMEVVREHTNRM-UHFFFAOYSA-N
MW349.15 g/mol
LogP1.95
Rot. Bonds4

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

2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid (PubChem CID 169343368) has the molecular formula C12H9BrN6O2 and a molecular weight of 349.15 g/mol. Its IUPAC name is 2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
PubChem CID169343368
Molecular FormulaC12H9BrN6O2
Molecular Weight349.15 g/mol
Exact Mass348.00
IUPAC Name2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H9BrN6O2/c1-6-2-9(13)8(12(20)21)3-10(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)
InChIKeyQBQMEVVREHTNRM-UHFFFAOYSA-N
XLogP1.95
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid
CID 169344018
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343092
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
3-bromo-6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluorobenzoic acid
CID 169342797
methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
CID 169343982
3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342415
3-(3-bromo-4-fluoro-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343853
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
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid?
The IUPAC name of 2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid (CID 169343368) is 2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid is Cc1cc(Br)c(C(=O)O)cc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid?
The InChIKey is QBQMEVVREHTNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6O2/c1-6-2-9(13)8(12(20)21)3-10(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-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid?
2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid has a molecular weight of 349.15 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 169343368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).