2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one

C17H13ClN2O — CID 54580598

IUPAC2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCN1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O
InChIInChI=1S/C17H13ClN2O/c1-20-10-9-16-15(17(20)21)8-7-14(19-16)6-5-12-3-2-4-13(18)11-12/h2-4,7-8,11H,9-10H2,1H3
InChIKeyUUAPOCHYLSFNHQ-UHFFFAOYSA-N
MW296.76 g/mol
LogP2.76
Rot. Bonds

About 2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one

2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 54580598) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID54580598
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCN1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O
InChIInChI=1S/C17H13ClN2O/c1-20-10-9-16-15(17(20)21)8-7-14(19-16)6-5-12-3-2-4-13(18)11-12/h2-4,7-8,11H,9-10H2,1H3
InChIKeyUUAPOCHYLSFNHQ-UHFFFAOYSA-N
XLogP2.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of 2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one (CID 54580598) is 2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one is CN1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is UUAPOCHYLSFNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-20-10-9-16-15(17(20)21)8-7-14(19-16)6-5-12-3-2-4-13(18)11-12/h2-4,7-8,11H,9-10H2,1H3.
What are the key properties of 2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one has a molecular weight of 296.76 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethynyl]-6-methyl-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 54580598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).