N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide

C15H12N2O3 — CID 103955439

IUPACN-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide
SMILESN#CCc1ccc(NC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C15H12N2O3/c16-8-7-10-1-4-12(5-2-10)17-15(20)11-3-6-13(18)14(19)9-11/h1-6,9,18-19H,7H2,(H,17,20)
InChIKeyKXBQILCLYDRSHG-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.42
Rot. Bonds3

About N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide

N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide (PubChem CID 103955439) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide
PubChem CID103955439
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC NameN-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide
SMILESN#CCc1ccc(NC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C15H12N2O3/c16-8-7-10-1-4-12(5-2-10)17-15(20)11-3-6-13(18)14(19)9-11/h1-6,9,18-19H,7H2,(H,17,20)
InChIKeyKXBQILCLYDRSHG-UHFFFAOYSA-N
XLogP2.42
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
3,4-dihydroxy-N-[4-(2-hydroxyethyl)phenyl]benzamide
CID 103956147
4-bromo-3-chloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 80966309
4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide
CID 57264454
4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426
4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
CID 84589175
N-(5-chloro-2-hydroxyphenyl)-4-(cyanomethyl)benzamide
CID 82179465
4-bromo-N-[4-(cyanomethyl)phenyl]-2-hydroxybenzamide
CID 60598960
6-amino-N-[4-(cyanomethyl)phenyl]pyridine-3-carboxamide
CID 62302246
N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 19062669
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 60787828

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide (CID 103955439) is N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide is N#CCc1ccc(NC(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide?
The InChIKey is KXBQILCLYDRSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c16-8-7-10-1-4-12(5-2-10)17-15(20)11-3-6-13(18)14(19)9-11/h1-6,9,18-19H,7H2,(H,17,20).
What are the key properties of N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide?
N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide has a molecular weight of 268.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 103955439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).