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

C15H7ClF3N5O5 — CID 164562794

IUPAC4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one
SMILESNc1c([N+](=O)[O-])c(=O)n(-c2ccc([N+](=O)[O-])cc2Cl)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C15H7ClF3N5O5/c16-8-5-6(23(26)27)1-3-9(8)22-13-7(2-4-10(21-13)15(17,18)19)11(20)12(14(22)25)24(28)29/h1-5H,20H2
InChIKeyBHIGUDBKPJAQMR-UHFFFAOYSA-N
MW429.70 g/mol
LogP3.46
Rot. Bonds3

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

4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one (PubChem CID 164562794) has the molecular formula C15H7ClF3N5O5 and a molecular weight of 429.70 g/mol. Its IUPAC name is 4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one
PubChem CID164562794
Molecular FormulaC15H7ClF3N5O5
Molecular Weight429.70 g/mol
Exact Mass429.01
IUPAC Name4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one
SMILESNc1c([N+](=O)[O-])c(=O)n(-c2ccc([N+](=O)[O-])cc2Cl)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C15H7ClF3N5O5/c16-8-5-6(23(26)27)1-3-9(8)22-13-7(2-4-10(21-13)15(17,18)19)11(20)12(14(22)25)24(28)29/h1-5H,20H2
InChIKeyBHIGUDBKPJAQMR-UHFFFAOYSA-N
XLogP3.46
TPSA147.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.70
LogP ≤ 53.46
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'}

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Related Compounds

Mat2A-IN-9
CID 153608878
2-((1-(2-Chlorophenyl)-2-oxo-7-(trifluoromethyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl)amino)acetamide
CID 146709930
1-(2-Chlorophenyl)-4-(methylamino)-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 162518421
4-Amino-1-(2-chlorophenyl)-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 162518366
4-Amino-3-bromo-1-(2-chlorophenyl)-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 162518381
1-(2-Chlorophenyl)-4-(dimethylamino)-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 162518383
4-Chloro-1-(2-chlorophenyl)-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 162518394
3,4-Diamino-1-(4-amino-2-chlorophenyl)-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 164562748
1-(2-Chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 164562775
5-(2-Chlorophenyl)-7-(trifluoromethyl)-1,3-dihydroimidazo[4,5-c][1,8]naphthyridine-2,4-dione
CID 164562878
3-Amino-1-(4-amino-2-chlorophenyl)-4-(methylamino)-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 164562902
4-Chloro-3-nitro-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 170551449

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one?
The IUPAC name of 4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one (CID 164562794) is 4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one?
The canonical SMILES for 4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one is Nc1c([N+](=O)[O-])c(=O)n(-c2ccc([N+](=O)[O-])cc2Cl)c2nc(C(F)(F)F)ccc12.
What is the InChIKey of 4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one?
The InChIKey is BHIGUDBKPJAQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3N5O5/c16-8-5-6(23(26)27)1-3-9(8)22-13-7(2-4-10(21-13)15(17,18)19)11(20)12(14(22)25)24(28)29/h1-5H,20H2.
What are the key properties of 4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one?
4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one has a molecular weight of 429.70 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-chloro-4-nitrophenyl)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 164562794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).