3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one

C7H7ClN2O3 — CID 536005

IUPAC3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one
SMILESCc1[nH]c(C)c([N+](=O)[O-])c(=O)c1Cl
InChIInChI=1S/C7H7ClN2O3/c1-3-5(8)7(11)6(10(12)13)4(2)9-3/h1-2H3,(H,9,11)
InChIKeyREPOCRWMUZOLBT-UHFFFAOYSA-N
MW202.60 g/mol
LogP1.55
Rot. Bonds1

About 3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one

3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one (PubChem CID 536005) has the molecular formula C7H7ClN2O3 and a molecular weight of 202.60 g/mol. Its IUPAC name is 3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one
PubChem CID536005
Molecular FormulaC7H7ClN2O3
Molecular Weight202.60 g/mol
Exact Mass202.01
IUPAC Name3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one
SMILESCc1[nH]c(C)c([N+](=O)[O-])c(=O)c1Cl
InChIInChI=1S/C7H7ClN2O3/c1-3-5(8)7(11)6(10(12)13)4(2)9-3/h1-2H3,(H,9,11)
InChIKeyREPOCRWMUZOLBT-UHFFFAOYSA-N
XLogP1.55
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.60
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-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-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one?
The IUPAC name of 3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one (CID 536005) is 3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one is Cc1[nH]c(C)c([N+](=O)[O-])c(=O)c1Cl.
What is the InChIKey of 3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one?
The InChIKey is REPOCRWMUZOLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O3/c1-3-5(8)7(11)6(10(12)13)4(2)9-3/h1-2H3,(H,9,11).
What are the key properties of 3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one?
3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one has a molecular weight of 202.60 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one is sourced from PubChem (CID 536005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).