2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile

C15H11N3O — CID 864977

IUPAC2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile
SMILESCc1cc2cc(C=C(C#N)C#N)c(=O)[nH]c2cc1C
InChIInChI=1S/C15H11N3O/c1-9-3-12-6-13(5-11(7-16)8-17)15(19)18-14(12)4-10(9)2/h3-6H,1-2H3,(H,18,19)
InChIKeyTWKVLWXMOQNJMC-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.58
Rot. Bonds1

About 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile

2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile (PubChem CID 864977) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile
PubChem CID864977
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile
SMILESCc1cc2cc(C=C(C#N)C#N)c(=O)[nH]c2cc1C
InChIInChI=1S/C15H11N3O/c1-9-3-12-6-13(5-11(7-16)8-17)15(19)18-14(12)4-10(9)2/h3-6H,1-2H3,(H,18,19)
InChIKeyTWKVLWXMOQNJMC-UHFFFAOYSA-N
XLogP2.58
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile (CID 864977) is 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile is Cc1cc2cc(C=C(C#N)C#N)c(=O)[nH]c2cc1C.
What is the InChIKey of 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile?
The InChIKey is TWKVLWXMOQNJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O/c1-9-3-12-6-13(5-11(7-16)8-17)15(19)18-14(12)4-10(9)2/h3-6H,1-2H3,(H,18,19).
What are the key properties of 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile?
2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile has a molecular weight of 249.27 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 864977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).