3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one

C10H4BrF3N2O3 — CID 155557015

IUPAC3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2cc1Br
InChIInChI=1S/C10H4BrF3N2O3/c11-6-2-4-1-5(10(12,13)14)3-7(16(18)19)8(4)15-9(6)17/h1-3H,(H,15,17)
InChIKeyAPZJNPYZZFPAOJ-UHFFFAOYSA-N
MW337.05 g/mol
LogP3.22
Rot. Bonds1

About 3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one

3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 155557015) has the molecular formula C10H4BrF3N2O3 and a molecular weight of 337.05 g/mol. Its IUPAC name is 3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID155557015
Molecular FormulaC10H4BrF3N2O3
Molecular Weight337.05 g/mol
Exact Mass335.94
IUPAC Name3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2cc1Br
InChIInChI=1S/C10H4BrF3N2O3/c11-6-2-4-1-5(10(12,13)14)3-7(16(18)19)8(4)15-9(6)17/h1-3H,(H,15,17)
InChIKeyAPZJNPYZZFPAOJ-UHFFFAOYSA-N
XLogP3.22
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.05
LogP ≤ 53.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one (CID 155557015) is 3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2cc1Br.
What is the InChIKey of 3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is APZJNPYZZFPAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N2O3/c11-6-2-4-1-5(10(12,13)14)3-7(16(18)19)8(4)15-9(6)17/h1-3H,(H,15,17).
What are the key properties of 3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one?
3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 337.05 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-nitro-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 155557015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).