3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one

C10H3ClF3NO4 — CID 715694

IUPAC3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(Cl)c(C(F)(F)F)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H3ClF3NO4/c11-7-8(16)5-3-4(15(17)18)1-2-6(5)19-9(7)10(12,13)14/h1-3H
InChIKeyDYEGRZKBJMKSKD-UHFFFAOYSA-N
MW293.58 g/mol
LogP3.37
Rot. Bonds1

About 3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one

3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one (PubChem CID 715694) has the molecular formula C10H3ClF3NO4 and a molecular weight of 293.58 g/mol. Its IUPAC name is 3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one
PubChem CID715694
Molecular FormulaC10H3ClF3NO4
Molecular Weight293.58 g/mol
Exact Mass292.97
IUPAC Name3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(Cl)c(C(F)(F)F)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H3ClF3NO4/c11-7-8(16)5-3-4(15(17)18)1-2-6(5)19-9(7)10(12,13)14/h1-3H
InChIKeyDYEGRZKBJMKSKD-UHFFFAOYSA-N
XLogP3.37
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.58
LogP ≤ 53.37
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 3-chloro-6-nitro-2-(trifluoromethyl)chromen-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

Related Compounds

6-Nitro-2-(3-nitrophenyl)-4H-1-benzopyran-4-one
CID 127714
2-(3-Nitrophenyl)-4h-chromen-4-one
CID 252248
6-Chloro-2-(3-nitro-phenyl)-chromen-4-one
CID 5011228
6-Nitro-2-phenylchromen-4-one
CID 15731470
6-Fluoro-2-(3-nitrophenyl)chromen-4-one
CID 21239768
6-Nitrochromone
CID 847716
3-Formyl-6-nitrochromone
CID 1268078
Benzaldehyde, 2-methoxy-5-nitro-
CID 90685
3'-Nitroflavanone
CID 10084425
2,7-Dinitro-9H-xanthen-9-one
CID 233726
4H-1-Benzopyran-2-carboxylic acid, 6-nitro-4-oxo-, ethyl ester
CID 121631
6-Nitro-2-(4-nitro-phenyl)-chromen-4-one
CID 10244983

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one (CID 715694) is 3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one is O=c1c(Cl)c(C(F)(F)F)oc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one?
The InChIKey is DYEGRZKBJMKSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF3NO4/c11-7-8(16)5-3-4(15(17)18)1-2-6(5)19-9(7)10(12,13)14/h1-3H.
What are the key properties of 3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one?
3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one has a molecular weight of 293.58 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-nitro-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 715694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).