N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide

C12H12N2O3 — CID 168520579

IUPACN-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide
SMILESCC(=O)c1cc(C)cc(NC(=O)CC#N)c1O
InChIInChI=1S/C12H12N2O3/c1-7-5-9(8(2)15)12(17)10(6-7)14-11(16)3-4-13/h5-6,17H,3H2,1-2H3,(H,14,16)
InChIKeyGPYSWZUELGCZSV-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.76
Rot. Bonds3

About N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide

N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide (PubChem CID 168520579) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide
PubChem CID168520579
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC NameN-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide
SMILESCC(=O)c1cc(C)cc(NC(=O)CC#N)c1O
InChIInChI=1S/C12H12N2O3/c1-7-5-9(8(2)15)12(17)10(6-7)14-11(16)3-4-13/h5-6,17H,3H2,1-2H3,(H,14,16)
InChIKeyGPYSWZUELGCZSV-UHFFFAOYSA-N
XLogP1.76
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 168523008
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide
CID 168521196
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
CID 168521900
2-cyano-N-(2,6-difluoro-4-methylphenyl)acetamide
CID 168521532
2-cyano-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]acetamide
CID 168521733
N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide
CID 135721012
1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane
CID 159502600
methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate
CID 168521398
N-[2-[(2-cyanoacetyl)amino]-4-methylphenyl]benzamide
CID 168521332
4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide
CID 168521355
1-(2-hydroxy-3-iodo-5-methylphenyl)ethanone
CID 15495651

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide?
The IUPAC name of N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide (CID 168520579) is N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide.
What is the SMILES notation for N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide?
The canonical SMILES for N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide is CC(=O)c1cc(C)cc(NC(=O)CC#N)c1O.
What is the InChIKey of N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide?
The InChIKey is GPYSWZUELGCZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-5-9(8(2)15)12(17)10(6-7)14-11(16)3-4-13/h5-6,17H,3H2,1-2H3,(H,14,16).
What are the key properties of N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide?
N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide has a molecular weight of 232.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide is sourced from PubChem (CID 168520579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).