1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one

C12H10Cl2N2O — CID 116519212

IUPAC1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one
SMILESCc1cccn(Cc2cnc(Cl)cc2Cl)c1=O
InChIInChI=1S/C12H10Cl2N2O/c1-8-3-2-4-16(12(8)17)7-9-6-15-11(14)5-10(9)13/h2-6H,7H2,1H3
InChIKeyMCDJWUCMMFTTIA-UHFFFAOYSA-N
MW269.13 g/mol
LogP2.91
Rot. Bonds2

About 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one

1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one (PubChem CID 116519212) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one
PubChem CID116519212
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one
SMILESCc1cccn(Cc2cnc(Cl)cc2Cl)c1=O
InChIInChI=1S/C12H10Cl2N2O/c1-8-3-2-4-16(12(8)17)7-9-6-15-11(14)5-10(9)13/h2-6H,7H2,1H3
InChIKeyMCDJWUCMMFTTIA-UHFFFAOYSA-N
XLogP2.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-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 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one?
The IUPAC name of 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one (CID 116519212) is 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one is Cc1cccn(Cc2cnc(Cl)cc2Cl)c1=O.
What is the InChIKey of 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one?
The InChIKey is MCDJWUCMMFTTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c1-8-3-2-4-16(12(8)17)7-9-6-15-11(14)5-10(9)13/h2-6H,7H2,1H3.
What are the key properties of 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one?
1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one has a molecular weight of 269.13 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one is sourced from PubChem (CID 116519212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).