7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one

C15H11NO2 — CID 168990436

IUPAC7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one
SMILESC=C/C=C\C1=C(C)c2ncccc2C(=C=O)C1=O
InChIInChI=1S/C15H11NO2/c1-3-4-6-11-10(2)14-12(7-5-8-16-14)13(9-17)15(11)18/h3-8H,1H2,2H3/b6-4-
InChIKeyBRXHHVZYPLMHNT-XQRVVYSFSA-N
MW237.26 g/mol
LogP2.39
Rot. Bonds2

About 7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one

7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one (PubChem CID 168990436) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one
PubChem CID168990436
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one
SMILESC=C/C=C\C1=C(C)c2ncccc2C(=C=O)C1=O
InChIInChI=1S/C15H11NO2/c1-3-4-6-11-10(2)14-12(7-5-8-16-14)13(9-17)15(11)18/h3-8H,1H2,2H3/b6-4-
InChIKeyBRXHHVZYPLMHNT-XQRVVYSFSA-N
XLogP2.39
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one (CID 168990436) is 7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one is C=C/C=C\C1=C(C)c2ncccc2C(=C=O)C1=O.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one?
The InChIKey is BRXHHVZYPLMHNT-XQRVVYSFSA-N. The full InChI is InChI=1S/C15H11NO2/c1-3-4-6-11-10(2)14-12(7-5-8-16-14)13(9-17)15(11)18/h3-8H,1H2,2H3/b6-4-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one?
7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one has a molecular weight of 237.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-8-methyl-5-(oxomethylidene)quinolin-6-one is sourced from PubChem (CID 168990436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).