2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one

C17H25NO — CID 139557596

IUPAC2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one
SMILESCCCCCC(C)C1(C)CC(=O)c2ccccc2N1
InChIInChI=1S/C17H25NO/c1-4-5-6-9-13(2)17(3)12-16(19)14-10-7-8-11-15(14)18-17/h7-8,10-11,13,18H,4-6,9,12H2,1-3H3
InChIKeyBMUKJHWQVJEJAA-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.66
Rot. Bonds5

About 2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one

2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one (PubChem CID 139557596) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one
PubChem CID139557596
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one
SMILESCCCCCC(C)C1(C)CC(=O)c2ccccc2N1
InChIInChI=1S/C17H25NO/c1-4-5-6-9-13(2)17(3)12-16(19)14-10-7-8-11-15(14)18-17/h7-8,10-11,13,18H,4-6,9,12H2,1-3H3
InChIKeyBMUKJHWQVJEJAA-UHFFFAOYSA-N
XLogP4.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one?
The IUPAC name of 2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one (CID 139557596) is 2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one.
What is the SMILES notation for 2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one?
The canonical SMILES for 2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one is CCCCCC(C)C1(C)CC(=O)c2ccccc2N1.
What is the InChIKey of 2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one?
The InChIKey is BMUKJHWQVJEJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-4-5-6-9-13(2)17(3)12-16(19)14-10-7-8-11-15(14)18-17/h7-8,10-11,13,18H,4-6,9,12H2,1-3H3.
What are the key properties of 2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one?
2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one has a molecular weight of 259.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-2-yl-2-methyl-1,3-dihydroquinolin-4-one is sourced from PubChem (CID 139557596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).