4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one

C12H6ClF3N2O3 — CID 22052067

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]ccc(-c2ccc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H6ClF3N2O3/c13-9-5-6(12(14,15)16)1-2-7(9)8-3-4-17-11(19)10(8)18(20)21/h1-5H,(H,17,19)
InChIKeyVWCDNYXYKKGAJU-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.62
Rot. Bonds2

About 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one

4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one (PubChem CID 22052067) has the molecular formula C12H6ClF3N2O3 and a molecular weight of 318.64 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one
PubChem CID22052067
Molecular FormulaC12H6ClF3N2O3
Molecular Weight318.64 g/mol
Exact Mass318.00
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]ccc(-c2ccc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H6ClF3N2O3/c13-9-5-6(12(14,15)16)1-2-7(9)8-3-4-17-11(19)10(8)18(20)21/h1-5H,(H,17,19)
InChIKeyVWCDNYXYKKGAJU-UHFFFAOYSA-N
XLogP3.62
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.62
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 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-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 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one (CID 22052067) is 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one is O=c1[nH]ccc(-c2ccc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one?
The InChIKey is VWCDNYXYKKGAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O3/c13-9-5-6(12(14,15)16)1-2-7(9)8-3-4-17-11(19)10(8)18(20)21/h1-5H,(H,17,19).
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one?
4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one has a molecular weight of 318.64 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 22052067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).