methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate

C12H10N6O3 — CID 169343746

IUPACmethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC=C(C#N)c2nn[nH]n2)c1O
InChIInChI=1S/C12H10N6O3/c1-21-12(20)8-3-2-4-9(10(8)19)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14,19H,1H3,(H,15,16,17,18)
InChIKeyGKTXOQFRUMCMGY-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.67
Rot. Bonds4

About methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate

methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate (PubChem CID 169343746) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
PubChem CID169343746
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Namemethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC=C(C#N)c2nn[nH]n2)c1O
InChIInChI=1S/C12H10N6O3/c1-21-12(20)8-3-2-4-9(10(8)19)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14,19H,1H3,(H,15,16,17,18)
InChIKeyGKTXOQFRUMCMGY-UHFFFAOYSA-N
XLogP0.67
TPSA136.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate
CID 169347005
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(3-methoxyphenyl)benzamide
CID 169343294
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide
CID 169343077
methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
CID 169343982
naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169343846
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate
CID 169343838
N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169347036
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate
CID 169342990
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169345177

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate (CID 169343746) is methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC=C(C#N)c2nn[nH]n2)c1O.
What is the InChIKey of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate?
The InChIKey is GKTXOQFRUMCMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-21-12(20)8-3-2-4-9(10(8)19)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14,19H,1H3,(H,15,16,17,18).
What are the key properties of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate?
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate has a molecular weight of 286.25 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 169343746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).