3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one

C13H12BrNO — CID 114761203

IUPAC3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one
SMILESCc1ccccc1Cn1cccc(Br)c1=O
InChIInChI=1S/C13H12BrNO/c1-10-5-2-3-6-11(10)9-15-8-4-7-12(14)13(15)16/h2-8H,9H2,1H3
InChIKeyNFRGLGMRGCMTRV-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.97
Rot. Bonds2

About 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one

3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one (PubChem CID 114761203) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one
PubChem CID114761203
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one
SMILESCc1ccccc1Cn1cccc(Br)c1=O
InChIInChI=1S/C13H12BrNO/c1-10-5-2-3-6-11(10)9-15-8-4-7-12(14)13(15)16/h2-8H,9H2,1H3
InChIKeyNFRGLGMRGCMTRV-UHFFFAOYSA-N
XLogP2.97
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one 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 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one (CID 114761203) is 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one is Cc1ccccc1Cn1cccc(Br)c1=O.
What is the InChIKey of 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one?
The InChIKey is NFRGLGMRGCMTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO/c1-10-5-2-3-6-11(10)9-15-8-4-7-12(14)13(15)16/h2-8H,9H2,1H3.
What are the key properties of 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one?
3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one has a molecular weight of 278.15 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 114761203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).