6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one

C10H3BrF3N3O5 — CID 135854587

IUPAC6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=Nc1c(O)c2c([N+](=O)[O-])c(Br)c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C10H3BrF3N3O5/c11-5-2(10(12,13)14)1-3-4(7(5)17(21)22)8(18)6(16-20)9(19)15-3/h1H,(H2,15,18,19)
InChIKeyMCSOUTXYPMKLEQ-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.32
Rot. Bonds2

About 6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one

6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 135854587) has the molecular formula C10H3BrF3N3O5 and a molecular weight of 382.05 g/mol. Its IUPAC name is 6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID135854587
Molecular FormulaC10H3BrF3N3O5
Molecular Weight382.05 g/mol
Exact Mass380.92
IUPAC Name6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=Nc1c(O)c2c([N+](=O)[O-])c(Br)c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C10H3BrF3N3O5/c11-5-2(10(12,13)14)1-3-4(7(5)17(21)22)8(18)6(16-20)9(19)15-3/h1H,(H2,15,18,19)
InChIKeyMCSOUTXYPMKLEQ-UHFFFAOYSA-N
XLogP3.32
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one (CID 135854587) is 6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one is O=Nc1c(O)c2c([N+](=O)[O-])c(Br)c(C(F)(F)F)cc2[nH]c1=O.
What is the InChIKey of 6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is MCSOUTXYPMKLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrF3N3O5/c11-5-2(10(12,13)14)1-3-4(7(5)17(21)22)8(18)6(16-20)9(19)15-3/h1H,(H2,15,18,19).
What are the key properties of 6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one?
6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 382.05 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 135854587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).