3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid

C16H18N6O3 — CID 169345441

IUPAC3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid
SMILESCC(C)CCOc1ccc(C(=O)O)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C16H18N6O3/c1-10(2)5-6-25-14-4-3-11(16(23)24)7-13(14)18-9-12(8-17)15-19-21-22-20-15/h3-4,7,9-10,18H,5-6H2,1-2H3,(H,23,24)(H,19,20,21,22)
InChIKeyVIMGDKDFSKKNTC-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.30
Rot. Bonds8

About 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid (PubChem CID 169345441) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid.

Molecular Properties

Compound Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid
PubChem CID169345441
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid
SMILESCC(C)CCOc1ccc(C(=O)O)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C16H18N6O3/c1-10(2)5-6-25-14-4-3-11(16(23)24)7-13(14)18-9-12(8-17)15-19-21-22-20-15/h3-4,7,9-10,18H,5-6H2,1-2H3,(H,23,24)(H,19,20,21,22)
InChIKeyVIMGDKDFSKKNTC-UHFFFAOYSA-N
XLogP2.30
TPSA136.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
CID 168543002
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345
3-[2-(2-ethoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342911
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169347036
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
CID 169346501
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-bromo-6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluorobenzoic acid
CID 169342797

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid?
The IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid (CID 169345441) is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid.
What is the SMILES notation for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid?
The canonical SMILES for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid is CC(C)CCOc1ccc(C(=O)O)cc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid?
The InChIKey is VIMGDKDFSKKNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-10(2)5-6-25-14-4-3-11(16(23)24)7-13(14)18-9-12(8-17)15-19-21-22-20-15/h3-4,7,9-10,18H,5-6H2,1-2H3,(H,23,24)(H,19,20,21,22).
What are the key properties of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid?
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid has a molecular weight of 342.36 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid is sourced from PubChem (CID 169345441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).