2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one

C14H13NO — CID 142894990

IUPAC2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one
SMILESC=CC(=C)c1cc(=O)c2ccc(C)cc2[nH]1
InChIInChI=1S/C14H13NO/c1-4-10(3)12-8-14(16)11-6-5-9(2)7-13(11)15-12/h4-8H,1,3H2,2H3,(H,15,16)
InChIKeyKUAATKDCFGUPRT-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.04
Rot. Bonds2

About 2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one

2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one (PubChem CID 142894990) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one
PubChem CID142894990
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one
SMILESC=CC(=C)c1cc(=O)c2ccc(C)cc2[nH]1
InChIInChI=1S/C14H13NO/c1-4-10(3)12-8-14(16)11-6-5-9(2)7-13(11)15-12/h4-8H,1,3H2,2H3,(H,15,16)
InChIKeyKUAATKDCFGUPRT-UHFFFAOYSA-N
XLogP3.04
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one?
The IUPAC name of 2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one (CID 142894990) is 2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one is C=CC(=C)c1cc(=O)c2ccc(C)cc2[nH]1.
What is the InChIKey of 2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one?
The InChIKey is KUAATKDCFGUPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-4-10(3)12-8-14(16)11-6-5-9(2)7-13(11)15-12/h4-8H,1,3H2,2H3,(H,15,16).
What are the key properties of 2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one?
2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one has a molecular weight of 211.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one is sourced from PubChem (CID 142894990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).