3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one

C14H25NO — CID 140524410

IUPAC3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one
SMILESCCCCCCCC1C2CCN(C2=O)C1C
InChIInChI=1S/C14H25NO/c1-3-4-5-6-7-8-12-11(2)15-10-9-13(12)14(15)16/h11-13H,3-10H2,1-2H3
InChIKeySWJZNLRWFPQBHL-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.21
Rot. Bonds6

About 3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one

3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one (PubChem CID 140524410) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one.

Molecular Properties

Compound Name3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one
PubChem CID140524410
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one
SMILESCCCCCCCC1C2CCN(C2=O)C1C
InChIInChI=1S/C14H25NO/c1-3-4-5-6-7-8-12-11(2)15-10-9-13(12)14(15)16/h11-13H,3-10H2,1-2H3
InChIKeySWJZNLRWFPQBHL-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
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 3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one?
The IUPAC name of 3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one (CID 140524410) is 3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one.
What is the SMILES notation for 3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one?
The canonical SMILES for 3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one is CCCCCCCC1C2CCN(C2=O)C1C.
What is the InChIKey of 3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one?
The InChIKey is SWJZNLRWFPQBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-3-4-5-6-7-8-12-11(2)15-10-9-13(12)14(15)16/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one?
3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one has a molecular weight of 223.36 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-2-methyl-1-azabicyclo[2.2.1]heptan-7-one is sourced from PubChem (CID 140524410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).