3-butanoylazepan-2-one

C10H17NO2 — CID 18359756

IUPAC3-butanoylazepan-2-one
SMILESCCCC(=O)C1CCCCNC1=O
InChIInChI=1S/C10H17NO2/c1-2-5-9(12)8-6-3-4-7-11-10(8)13/h8H,2-7H2,1H3,(H,11,13)
InChIKeyAKTMBWOBVNALDM-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.27
Rot. Bonds3

About 3-butanoylazepan-2-one

3-butanoylazepan-2-one (PubChem CID 18359756) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-butanoylazepan-2-one.

Molecular Properties

Compound Name3-butanoylazepan-2-one
PubChem CID18359756
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-butanoylazepan-2-one
SMILESCCCC(=O)C1CCCCNC1=O
InChIInChI=1S/C10H17NO2/c1-2-5-9(12)8-6-3-4-7-11-10(8)13/h8H,2-7H2,1H3,(H,11,13)
InChIKeyAKTMBWOBVNALDM-UHFFFAOYSA-N
XLogP1.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butanoylazepan-2-one?
The IUPAC name of 3-butanoylazepan-2-one (CID 18359756) is 3-butanoylazepan-2-one.
What is the SMILES notation for 3-butanoylazepan-2-one?
The canonical SMILES for 3-butanoylazepan-2-one is CCCC(=O)C1CCCCNC1=O.
What is the InChIKey of 3-butanoylazepan-2-one?
The InChIKey is AKTMBWOBVNALDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-5-9(12)8-6-3-4-7-11-10(8)13/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of 3-butanoylazepan-2-one?
3-butanoylazepan-2-one has a molecular weight of 183.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoylazepan-2-one is sourced from PubChem (CID 18359756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).