6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one

C11H3ClF6N2O4 — CID 54696456

IUPAC6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C11H3ClF6N2O4/c12-6-2(10(13,14)15)1-3-4(5(6)11(16,17)18)8(21)7(20(23)24)9(22)19-3/h1H,(H2,19,21,22)
InChIKeyGTSVYTWCQQEPLD-UHFFFAOYSA-N
MW376.60 g/mol
LogP3.83
Rot. Bonds1

About 6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one

6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 54696456) has the molecular formula C11H3ClF6N2O4 and a molecular weight of 376.60 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one
PubChem CID54696456
Molecular FormulaC11H3ClF6N2O4
Molecular Weight376.60 g/mol
Exact Mass375.97
IUPAC Name6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C11H3ClF6N2O4/c12-6-2(10(13,14)15)1-3-4(5(6)11(16,17)18)8(21)7(20(23)24)9(22)19-3/h1H,(H2,19,21,22)
InChIKeyGTSVYTWCQQEPLD-UHFFFAOYSA-N
XLogP3.83
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.60
LogP ≤ 53.83
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one (CID 54696456) is 6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2c(O)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is GTSVYTWCQQEPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3ClF6N2O4/c12-6-2(10(13,14)15)1-3-4(5(6)11(16,17)18)8(21)7(20(23)24)9(22)19-3/h1H,(H2,19,21,22).
What are the key properties of 6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one?
6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 376.60 g/mol, XLogP of 3.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-3-nitro-5,7-bis(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 54696456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).