6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one

C16H13ClF3NO — CID 59947991

IUPAC6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one
SMILESCN1C(=O)CC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF3NO/c1-21-13-5-4-11(17)8-12(13)15(9-14(21)22,16(18,19)20)7-6-10-2-3-10/h4-5,8,10H,2-3,9H2,1H3
InChIKeySWWGEIHKAIQGEY-UHFFFAOYSA-N
MW327.73 g/mol
LogP3.92
Rot. Bonds

About 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one

6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one (PubChem CID 59947991) has the molecular formula C16H13ClF3NO and a molecular weight of 327.73 g/mol. Its IUPAC name is 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one
PubChem CID59947991
Molecular FormulaC16H13ClF3NO
Molecular Weight327.73 g/mol
Exact Mass327.06
IUPAC Name6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one
SMILESCN1C(=O)CC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF3NO/c1-21-13-5-4-11(17)8-12(13)15(9-14(21)22,16(18,19)20)7-6-10-2-3-10/h4-5,8,10H,2-3,9H2,1H3
InChIKeySWWGEIHKAIQGEY-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one?
The IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one (CID 59947991) is 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one.
What is the SMILES notation for 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one?
The canonical SMILES for 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one is CN1C(=O)CC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one?
The InChIKey is SWWGEIHKAIQGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO/c1-21-13-5-4-11(17)8-12(13)15(9-14(21)22,16(18,19)20)7-6-10-2-3-10/h4-5,8,10H,2-3,9H2,1H3.
What are the key properties of 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one?
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one has a molecular weight of 327.73 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one is sourced from PubChem (CID 59947991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).