N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide

C12H13NO2 — CID 10878239

IUPACN-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
SMILESCC(=O)/C=C/c1ccccc1NC(C)=O
InChIInChI=1S/C12H13NO2/c1-9(14)7-8-11-5-3-4-6-12(11)13-10(2)15/h3-8H,1-2H3,(H,13,15)/b8-7+
InChIKeyHQUKEVDDSVDHAA-BQYQJAHWSA-N
MW203.24 g/mol
LogP2.25
Rot. Bonds3

About N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide

N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide (PubChem CID 10878239) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
PubChem CID10878239
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC NameN-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
SMILESCC(=O)/C=C/c1ccccc1NC(C)=O
InChIInChI=1S/C12H13NO2/c1-9(14)7-8-11-5-3-4-6-12(11)13-10(2)15/h3-8H,1-2H3,(H,13,15)/b8-7+
InChIKeyHQUKEVDDSVDHAA-BQYQJAHWSA-N
XLogP2.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide?
The IUPAC name of N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide (CID 10878239) is N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide is CC(=O)/C=C/c1ccccc1NC(C)=O.
What is the InChIKey of N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide?
The InChIKey is HQUKEVDDSVDHAA-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9(14)7-8-11-5-3-4-6-12(11)13-10(2)15/h3-8H,1-2H3,(H,13,15)/b8-7+.
What are the key properties of N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide?
N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide has a molecular weight of 203.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide is sourced from PubChem (CID 10878239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).