methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate

C16H12N2O4 — CID 108745882

IUPACmethyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1O
InChIInChI=1S/C16H12N2O4/c1-22-16(21)12-6-3-7-13(14(12)19)18-15(20)11-5-2-4-10(8-11)9-17/h2-8,19H,1H3,(H,18,20)
InChIKeyGORFHRSFNIXINC-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.30
Rot. Bonds3

About methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate

methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate (PubChem CID 108745882) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate
PubChem CID108745882
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Namemethyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1O
InChIInChI=1S/C16H12N2O4/c1-22-16(21)12-6-3-7-13(14(12)19)18-15(20)11-5-2-4-10(8-11)9-17/h2-8,19H,1H3,(H,18,20)
InChIKeyGORFHRSFNIXINC-UHFFFAOYSA-N
XLogP2.30
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
CID 60748959
methyl 2-hydroxy-3-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 56543187
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624
methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate
CID 90119614
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
2-hydroxy-3-[(3-methoxybenzoyl)amino]benzoic acid
CID 104832964
methyl 5-[(3-cyanobenzoyl)amino]thiophene-3-carboxylate
CID 71969727
3-cyano-N-(2-propan-2-yloxyphenyl)benzamide
CID 38999846
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate
CID 108768094
2-[(3-cyanobenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7758774
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate (CID 108745882) is methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1O.
What is the InChIKey of methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate?
The InChIKey is GORFHRSFNIXINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-22-16(21)12-6-3-7-13(14(12)19)18-15(20)11-5-2-4-10(8-11)9-17/h2-8,19H,1H3,(H,18,20).
What are the key properties of methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate?
methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate has a molecular weight of 296.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate is sourced from PubChem (CID 108745882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).