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

C10H3ClF3N3O6 — CID 54696484

IUPAC6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C10H3ClF3N3O6/c11-5-2(10(12,13)14)1-3-4(6(5)16(20)21)8(18)7(17(22)23)9(19)15-3/h1H,(H2,15,18,19)
InChIKeyGLNZGWWTJQVZPO-UHFFFAOYSA-N
MW353.60 g/mol
LogP2.72
Rot. Bonds2

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

6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 54696484) has the molecular formula C10H3ClF3N3O6 and a molecular weight of 353.60 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID54696484
Molecular FormulaC10H3ClF3N3O6
Molecular Weight353.60 g/mol
Exact Mass352.97
IUPAC Name6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C10H3ClF3N3O6/c11-5-2(10(12,13)14)1-3-4(6(5)16(20)21)8(18)7(17(22)23)9(19)15-3/h1H,(H2,15,18,19)
InChIKeyGLNZGWWTJQVZPO-UHFFFAOYSA-N
XLogP2.72
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 52.72
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-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one (CID 54696484) is 6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c2c(O)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is GLNZGWWTJQVZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF3N3O6/c11-5-2(10(12,13)14)1-3-4(6(5)16(20)21)8(18)7(17(22)23)9(19)15-3/h1H,(H2,15,18,19).
What are the key properties of 6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one?
6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 353.60 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-3,5-dinitro-7-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 54696484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).