3-(azepan-1-yl)cyclobut-2-en-1-one

C10H15NO — CID 25057267

IUPAC3-(azepan-1-yl)cyclobut-2-en-1-one
SMILESO=C1C=C(N2CCCCCC2)C1
InChIInChI=1S/C10H15NO/c12-10-7-9(8-10)11-5-3-1-2-4-6-11/h7H,1-6,8H2
InChIKeyAXNGUSUNJBZXBW-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.72
Rot. Bonds1

About 3-(azepan-1-yl)cyclobut-2-en-1-one

3-(azepan-1-yl)cyclobut-2-en-1-one (PubChem CID 25057267) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-(azepan-1-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-(azepan-1-yl)cyclobut-2-en-1-one
PubChem CID25057267
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name3-(azepan-1-yl)cyclobut-2-en-1-one
SMILESO=C1C=C(N2CCCCCC2)C1
InChIInChI=1S/C10H15NO/c12-10-7-9(8-10)11-5-3-1-2-4-6-11/h7H,1-6,8H2
InChIKeyAXNGUSUNJBZXBW-UHFFFAOYSA-N
XLogP1.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)cyclobut-2-en-1-one?
The IUPAC name of 3-(azepan-1-yl)cyclobut-2-en-1-one (CID 25057267) is 3-(azepan-1-yl)cyclobut-2-en-1-one.
What is the SMILES notation for 3-(azepan-1-yl)cyclobut-2-en-1-one?
The canonical SMILES for 3-(azepan-1-yl)cyclobut-2-en-1-one is O=C1C=C(N2CCCCCC2)C1.
What is the InChIKey of 3-(azepan-1-yl)cyclobut-2-en-1-one?
The InChIKey is AXNGUSUNJBZXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c12-10-7-9(8-10)11-5-3-1-2-4-6-11/h7H,1-6,8H2.
What are the key properties of 3-(azepan-1-yl)cyclobut-2-en-1-one?
3-(azepan-1-yl)cyclobut-2-en-1-one has a molecular weight of 165.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 25057267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).