7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one

C11H5BrClF3N2O4 — CID 175506359

IUPAC7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one
SMILESO=c1c([N+](=O)[O-])c[nH]c2c(OC(F)C(F)F)c(Br)c(Cl)cc12
InChIInChI=1S/C11H5BrClF3N2O4/c12-6-4(13)1-3-7(9(6)22-11(16)10(14)15)17-2-5(8(3)19)18(20)21/h1-2,10-11H,(H,17,19)
InChIKeyMAEMDMZPJOBUGR-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.79
Rot. Bonds4

About 7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one

7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one (PubChem CID 175506359) has the molecular formula C11H5BrClF3N2O4 and a molecular weight of 401.52 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one
PubChem CID175506359
Molecular FormulaC11H5BrClF3N2O4
Molecular Weight401.52 g/mol
Exact Mass399.91
IUPAC Name7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one
SMILESO=c1c([N+](=O)[O-])c[nH]c2c(OC(F)C(F)F)c(Br)c(Cl)cc12
InChIInChI=1S/C11H5BrClF3N2O4/c12-6-4(13)1-3-7(9(6)22-11(16)10(14)15)17-2-5(8(3)19)18(20)21/h1-2,10-11H,(H,17,19)
InChIKeyMAEMDMZPJOBUGR-UHFFFAOYSA-N
XLogP3.79
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
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'}

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Related Compounds

6,7-dichloro-3-nitro-1H-1,8-naphthyridin-4-one
CID 175866851
3-(difluoromethyl)-2-methoxy-5-nitro-1H-pyridin-4-one
CID 130083170
2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-3-carbonyl chloride
CID 118803456
ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate
CID 162353399
1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
5-chloro-3-nitro-1H-quinolin-4-one
CID 131861739
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one
CID 118803016
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylic acid
CID 43532027
2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-3-carbonitrile
CID 130076532
6-fluoro-3-(methoxymethyl)-8-nitro-1H-quinolin-4-one
CID 139782460

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one?
The IUPAC name of 7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one (CID 175506359) is 7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one is O=c1c([N+](=O)[O-])c[nH]c2c(OC(F)C(F)F)c(Br)c(Cl)cc12.
What is the InChIKey of 7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one?
The InChIKey is MAEMDMZPJOBUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrClF3N2O4/c12-6-4(13)1-3-7(9(6)22-11(16)10(14)15)17-2-5(8(3)19)18(20)21/h1-2,10-11H,(H,17,19).
What are the key properties of 7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one?
7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one has a molecular weight of 401.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-3-nitro-8-(1,2,2-trifluoroethoxy)-1H-quinolin-4-one is sourced from PubChem (CID 175506359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).