2-heptyl-1H-quinolin-4-one

C16H21NO — CID 172676764

IUPAC2-heptyl-1H-quinolin-4-one
SMILESCCCCCCCc1cc(=O)[13c]2[13cH][13cH][13cH][13cH][13c]2[nH]1
InChIInChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)/i7+1,8+1,10+1,11+1,14+1,15+1
InChIKeyUYRHHBXYXSYGHA-VUZSSQIGSA-N
MW249.30 g/mol
LogP4.04
Rot. Bonds6

About 2-heptyl-1H-quinolin-4-one

2-heptyl-1H-quinolin-4-one (PubChem CID 172676764) has the molecular formula C16H21NO and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-heptyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-heptyl-1H-quinolin-4-one
PubChem CID172676764
Molecular FormulaC16H21NO
Molecular Weight249.30 g/mol
Exact Mass249.18
IUPAC Name2-heptyl-1H-quinolin-4-one
SMILESCCCCCCCc1cc(=O)[13c]2[13cH][13cH][13cH][13cH][13c]2[nH]1
InChIInChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)/i7+1,8+1,10+1,11+1,14+1,15+1
InChIKeyUYRHHBXYXSYGHA-VUZSSQIGSA-N
XLogP4.04
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 54.04
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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Related Compounds

2-heptyl-1H-quinolin-4-one
CID 172676765
2-[(Z)-undec-4-enyl]-1H-quinolin-4-one
CID 139586265
2-(5-methylhexyl)-1H-quinolin-4-one
CID 162656936
2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one
CID 156870341
2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
6-bromo-2-butyl-1H-quinolin-4-one
CID 155408645
2-(ethylaminomethyl)-1H-quinolin-4-one
CID 71077140
2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one
CID 10450485
3-heptyl-4-methyl-1H-quinolin-2-one
CID 70126082
4-methyl-3-pentyl-1H-quinolin-2-one
CID 46708124
2-butyl-6-(trifluoromethyl)-1H-quinolin-4-one
CID 162537419

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1H-quinolin-4-one?
The IUPAC name of 2-heptyl-1H-quinolin-4-one (CID 172676764) is 2-heptyl-1H-quinolin-4-one.
What is the SMILES notation for 2-heptyl-1H-quinolin-4-one?
The canonical SMILES for 2-heptyl-1H-quinolin-4-one is CCCCCCCc1cc(=O)[13c]2[13cH][13cH][13cH][13cH][13c]2[nH]1.
What is the InChIKey of 2-heptyl-1H-quinolin-4-one?
The InChIKey is UYRHHBXYXSYGHA-VUZSSQIGSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)/i7+1,8+1,10+1,11+1,14+1,15+1.
What are the key properties of 2-heptyl-1H-quinolin-4-one?
2-heptyl-1H-quinolin-4-one has a molecular weight of 249.30 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1H-quinolin-4-one is sourced from PubChem (CID 172676764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).