1-(3-acetylphenyl)propan-2-one

C11H12O2 — CID 12950417

IUPAC1-(3-acetylphenyl)propan-2-one
SMILESCC(=O)Cc1cccc(C(C)=O)c1
InChIInChI=1S/C11H12O2/c1-8(12)6-10-4-3-5-11(7-10)9(2)13/h3-5,7H,6H2,1-2H3
InChIKeyBHURDRBSBFDFKX-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.02
Rot. Bonds3

About 1-(3-acetylphenyl)propan-2-one

1-(3-acetylphenyl)propan-2-one (PubChem CID 12950417) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-(3-acetylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-acetylphenyl)propan-2-one
PubChem CID12950417
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name1-(3-acetylphenyl)propan-2-one
SMILESCC(=O)Cc1cccc(C(C)=O)c1
InChIInChI=1S/C11H12O2/c1-8(12)6-10-4-3-5-11(7-10)9(2)13/h3-5,7H,6H2,1-2H3
InChIKeyBHURDRBSBFDFKX-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
5-(3-acetylphenyl)pentan-2-one
CID 11052734
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
methoxymethyl 3-(2-oxopropyl)benzoate
CID 89146440
1-(3-chlorophenyl)propan-2-one
CID 2734097
1-(3-phosphanylphenyl)propan-2-one
CID 142179381
1-(3-prop-2-ynylphenyl)ethanone
CID 45086131
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
benzene;1-phenylpropan-2-one
CID 21430852
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)propan-2-one?
The IUPAC name of 1-(3-acetylphenyl)propan-2-one (CID 12950417) is 1-(3-acetylphenyl)propan-2-one.
What is the SMILES notation for 1-(3-acetylphenyl)propan-2-one?
The canonical SMILES for 1-(3-acetylphenyl)propan-2-one is CC(=O)Cc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-acetylphenyl)propan-2-one?
The InChIKey is BHURDRBSBFDFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8(12)6-10-4-3-5-11(7-10)9(2)13/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3-acetylphenyl)propan-2-one?
1-(3-acetylphenyl)propan-2-one has a molecular weight of 176.21 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)propan-2-one is sourced from PubChem (CID 12950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).