3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one

C11H14BrClN2O3 — CID 104505601

IUPAC3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])cn(CCCCCCl)c(=O)c1Br
InChIInChI=1S/C11H14BrClN2O3/c1-8-9(15(17)18)7-14(11(16)10(8)12)6-4-2-3-5-13/h7H,2-6H2,1H3
InChIKeyDEZQEJNZAQFOTQ-UHFFFAOYSA-N
MW337.60 g/mol
LogP3.24
Rot. Bonds6

About 3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one

3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one (PubChem CID 104505601) has the molecular formula C11H14BrClN2O3 and a molecular weight of 337.60 g/mol. Its IUPAC name is 3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one
PubChem CID104505601
Molecular FormulaC11H14BrClN2O3
Molecular Weight337.60 g/mol
Exact Mass335.99
IUPAC Name3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])cn(CCCCCCl)c(=O)c1Br
InChIInChI=1S/C11H14BrClN2O3/c1-8-9(15(17)18)7-14(11(16)10(8)12)6-4-2-3-5-13/h7H,2-6H2,1H3
InChIKeyDEZQEJNZAQFOTQ-UHFFFAOYSA-N
XLogP3.24
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(5-chloropentyl)-4-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

4-(3-bromo-4-methyl-5-nitro-2-oxo-1-pyridinyl)butanehydrazide
CID 104506067
3-(3-bromo-4-methyl-5-nitro-2-oxo-1-pyridinyl)-2,2-dimethylpropanehydrazide
CID 104506066
3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 104505634
3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one
CID 113420348
2-(3-bromo-4-methyl-5-nitro-2-oxo-1-pyridinyl)-N-(2-hydroxyethyl)acetamide
CID 104505947
3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one
CID 104506101
3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one
CID 104506027
1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
CID 79355843
5-amino-3-bromo-1-(4-methoxybutyl)-4-methylpyridin-2-one
CID 104647609
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
4-bromo-1-(5-chloropentyl)-3-nitropyrazole
CID 61177584
1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one (CID 104505601) is 3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one is Cc1c([N+](=O)[O-])cn(CCCCCCl)c(=O)c1Br.
What is the InChIKey of 3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one?
The InChIKey is DEZQEJNZAQFOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O3/c1-8-9(15(17)18)7-14(11(16)10(8)12)6-4-2-3-5-13/h7H,2-6H2,1H3.
What are the key properties of 3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one?
3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one has a molecular weight of 337.60 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 104505601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).