1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one

C13H10Cl2N2O3 — CID 84570353

IUPAC1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one
SMILESCc1cc([N+](=O)[O-])cn(Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C13H10Cl2N2O3/c1-8-5-9(17(19)20)6-16(13(8)18)7-10-11(14)3-2-4-12(10)15/h2-6H,7H2,1H3
InChIKeyOTWFQGILKJLWGT-UHFFFAOYSA-N
MW313.14 g/mol
LogP3.42
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one

1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one (PubChem CID 84570353) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one
PubChem CID84570353
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one
SMILESCc1cc([N+](=O)[O-])cn(Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C13H10Cl2N2O3/c1-8-5-9(17(19)20)6-16(13(8)18)7-10-11(14)3-2-4-12(10)15/h2-6H,7H2,1H3
InChIKeyOTWFQGILKJLWGT-UHFFFAOYSA-N
XLogP3.42
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-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

Related Compounds

3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 84570882
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 99825240
ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570884
propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570885
1-[(2,6-dichlorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 79784826
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)-N-naphthalen-1-ylacetamide
CID 84572307
2-[(2,6-dichlorophenyl)methyl]-1,4-dimethyl-6-nitroindole
CID 151881025
1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one
CID 84570933
N-(4-anilinophenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572516
N-(2,5-dimethylphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572317

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one (CID 84570353) is 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one is Cc1cc([N+](=O)[O-])cn(Cc2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one?
The InChIKey is OTWFQGILKJLWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-8-5-9(17(19)20)6-16(13(8)18)7-10-11(14)3-2-4-12(10)15/h2-6H,7H2,1H3.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one?
1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one has a molecular weight of 313.14 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 84570353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).