1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one

C16H9ClF3N5O5 — CID 164562775

IUPAC1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one
SMILESCNc1c([N+](=O)[O-])c(=O)n(-c2ccc([N+](=O)[O-])cc2Cl)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C16H9ClF3N5O5/c1-21-12-8-3-5-11(16(18,19)20)22-14(8)23(15(26)13(12)25(29)30)10-4-2-7(24(27)28)6-9(10)17/h2-6,21H,1H3
InChIKeySLWYJIUUMCBIAS-UHFFFAOYSA-N
MW443.73 g/mol
LogP3.92
Rot. Bonds4

About 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one

1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one (PubChem CID 164562775) has the molecular formula C16H9ClF3N5O5 and a molecular weight of 443.73 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one
PubChem CID164562775
Molecular FormulaC16H9ClF3N5O5
Molecular Weight443.73 g/mol
Exact Mass443.02
IUPAC Name1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one
SMILESCNc1c([N+](=O)[O-])c(=O)n(-c2ccc([N+](=O)[O-])cc2Cl)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C16H9ClF3N5O5/c1-21-12-8-3-5-11(16(18,19)20)22-14(8)23(15(26)13(12)25(29)30)10-4-2-7(24(27)28)6-9(10)17/h2-6,21H,1H3
InChIKeySLWYJIUUMCBIAS-UHFFFAOYSA-N
XLogP3.92
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.73
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-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 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one (CID 164562775) is 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one is CNc1c([N+](=O)[O-])c(=O)n(-c2ccc([N+](=O)[O-])cc2Cl)c2nc(C(F)(F)F)ccc12.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one?
The InChIKey is SLWYJIUUMCBIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N5O5/c1-21-12-8-3-5-11(16(18,19)20)22-14(8)23(15(26)13(12)25(29)30)10-4-2-7(24(27)28)6-9(10)17/h2-6,21H,1H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one?
1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one has a molecular weight of 443.73 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 164562775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).