4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide

C13H14N2O4 — CID 171899877

IUPAC4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide
SMILESN#CCC(=O)c1ccccc1C(O)C(O)CC(N)=O
InChIInChI=1S/C13H14N2O4/c14-6-5-10(16)8-3-1-2-4-9(8)13(19)11(17)7-12(15)18/h1-4,11,13,17,19H,5,7H2,(H2,15,18)
InChIKeyQZMHFMZPPKJODI-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.05
Rot. Bonds6

About 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide

4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide (PubChem CID 171899877) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide
PubChem CID171899877
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide
SMILESN#CCC(=O)c1ccccc1C(O)C(O)CC(N)=O
InChIInChI=1S/C13H14N2O4/c14-6-5-10(16)8-3-1-2-4-9(8)13(19)11(17)7-12(15)18/h1-4,11,13,17,19H,5,7H2,(H2,15,18)
InChIKeyQZMHFMZPPKJODI-UHFFFAOYSA-N
XLogP0.05
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
CID 171898085
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171899442
3,4-dihydroxy-4-naphthalen-1-ylbutanamide
CID 171899361
3-(2-aminophenyl)-3-oxopropanenitrile
CID 15723623
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171898729
3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanamide
CID 171899210
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid
CID 171878688
3,4-dihydroxy-4-[2-(hydroxyiminomethyl)phenyl]butanamide
CID 171899286
4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide
CID 171899586
4-(2-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898907

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide?
The IUPAC name of 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide (CID 171899877) is 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide?
The canonical SMILES for 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide is N#CCC(=O)c1ccccc1C(O)C(O)CC(N)=O.
What is the InChIKey of 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide?
The InChIKey is QZMHFMZPPKJODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-6-5-10(16)8-3-1-2-4-9(8)13(19)11(17)7-12(15)18/h1-4,11,13,17,19H,5,7H2,(H2,15,18).
What are the key properties of 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide?
4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide has a molecular weight of 262.26 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide is sourced from PubChem (CID 171899877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).