2-(5-methylhexyl)-1H-quinolin-4-one

C16H21NO — CID 162656936

IUPAC2-(5-methylhexyl)-1H-quinolin-4-one
SMILESCC(C)CCCCc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C16H21NO/c1-12(2)7-3-4-8-13-11-16(18)14-9-5-6-10-15(14)17-13/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyNBRRCNWPXHJBEJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.90
Rot. Bonds5

About 2-(5-methylhexyl)-1H-quinolin-4-one

2-(5-methylhexyl)-1H-quinolin-4-one (PubChem CID 162656936) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(5-methylhexyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(5-methylhexyl)-1H-quinolin-4-one
PubChem CID162656936
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-(5-methylhexyl)-1H-quinolin-4-one
SMILESCC(C)CCCCc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C16H21NO/c1-12(2)7-3-4-8-13-11-16(18)14-9-5-6-10-15(14)17-13/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyNBRRCNWPXHJBEJ-UHFFFAOYSA-N
XLogP3.90
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)-1H-quinolin-4-one?
The IUPAC name of 2-(5-methylhexyl)-1H-quinolin-4-one (CID 162656936) is 2-(5-methylhexyl)-1H-quinolin-4-one.
What is the SMILES notation for 2-(5-methylhexyl)-1H-quinolin-4-one?
The canonical SMILES for 2-(5-methylhexyl)-1H-quinolin-4-one is CC(C)CCCCc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 2-(5-methylhexyl)-1H-quinolin-4-one?
The InChIKey is NBRRCNWPXHJBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-12(2)7-3-4-8-13-11-16(18)14-9-5-6-10-15(14)17-13/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(5-methylhexyl)-1H-quinolin-4-one?
2-(5-methylhexyl)-1H-quinolin-4-one has a molecular weight of 243.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexyl)-1H-quinolin-4-one is sourced from PubChem (CID 162656936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).