1-phenylethanone

C8H8O — CID 7410

IUPAC1-phenylethanone
SMILESCC(=O)c1ccccc1
InChIInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyKWOLFJPFCHCOCG-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.89
Rot. Bonds1

About 1-phenylethanone

1-phenylethanone (PubChem CID 7410) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is 1-phenylethanone.

Molecular Properties

Compound Name1-phenylethanone
PubChem CID7410
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Name1-phenylethanone
SMILESCC(=O)c1ccccc1
InChIInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyKWOLFJPFCHCOCG-UHFFFAOYSA-N
XLogP1.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-phenylethanone 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

1,4-Naphthoquinone
CID 8530
Benzaldehyde
CID 240
Benzophenone
CID 3102
Menadione
CID 4055
Phylloquinone
CID 5284607
Vitamin K
CID 5280483
1,2-Naphthoquinone
CID 10667
Menatetrenone
CID 5282367
2-Chloroacetophenone
CID 10757
Benzylideneacetone
CID 637759
4-Methylbenzaldehyde
CID 7725
alpha-Hexylcinnamaldehyde
CID 1550884

Frequently Asked Questions

What is the IUPAC name of 1-phenylethanone?
The IUPAC name of 1-phenylethanone (CID 7410) is 1-phenylethanone.
What is the SMILES notation for 1-phenylethanone?
The canonical SMILES for 1-phenylethanone is CC(=O)c1ccccc1.
What is the InChIKey of 1-phenylethanone?
The InChIKey is KWOLFJPFCHCOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 1-phenylethanone?
1-phenylethanone has a molecular weight of 120.15 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanone is sourced from PubChem (CID 7410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).