1-phenylpropan-2-one

C9H10O — CID 7678

IUPAC1-phenylpropan-2-one
SMILESCC(=O)Cc1ccccc1
InChIInChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyQCCDLTOVEPVEJK-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.82
Rot. Bonds2

About 1-phenylpropan-2-one

1-phenylpropan-2-one (PubChem CID 7678) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is 1-phenylpropan-2-one.

Molecular Properties

Compound Name1-phenylpropan-2-one
PubChem CID7678
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name1-phenylpropan-2-one
SMILESCC(=O)Cc1ccccc1
InChIInChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyQCCDLTOVEPVEJK-UHFFFAOYSA-N
XLogP1.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropan-2-one?
The IUPAC name of 1-phenylpropan-2-one (CID 7678) is 1-phenylpropan-2-one.
What is the SMILES notation for 1-phenylpropan-2-one?
The canonical SMILES for 1-phenylpropan-2-one is CC(=O)Cc1ccccc1.
What is the InChIKey of 1-phenylpropan-2-one?
The InChIKey is QCCDLTOVEPVEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 1-phenylpropan-2-one?
1-phenylpropan-2-one has a molecular weight of 134.18 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropan-2-one is sourced from PubChem (CID 7678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).