1-[(E)-but-2-enoyl]azepan-2-one

C10H15NO2 — CID 5362844

IUPAC1-[(E)-but-2-enoyl]azepan-2-one
SMILESC/C=C/C(=O)N1CCCCCC1=O
InChIInChI=1S/C10H15NO2/c1-2-6-9(12)11-8-5-3-4-7-10(11)13/h2,6H,3-5,7-8H2,1H3/b6-2+
InChIKeyZTDAYYTULXHFBA-QHHAFSJGSA-N
MW181.24 g/mol
LogP1.49
Rot. Bonds1

About 1-[(E)-but-2-enoyl]azepan-2-one

1-[(E)-but-2-enoyl]azepan-2-one (PubChem CID 5362844) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-[(E)-but-2-enoyl]azepan-2-one.

Molecular Properties

Compound Name1-[(E)-but-2-enoyl]azepan-2-one
PubChem CID5362844
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name1-[(E)-but-2-enoyl]azepan-2-one
SMILESC/C=C/C(=O)N1CCCCCC1=O
InChIInChI=1S/C10H15NO2/c1-2-6-9(12)11-8-5-3-4-7-10(11)13/h2,6H,3-5,7-8H2,1H3/b6-2+
InChIKeyZTDAYYTULXHFBA-QHHAFSJGSA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoyl]azepan-2-one?
The IUPAC name of 1-[(E)-but-2-enoyl]azepan-2-one (CID 5362844) is 1-[(E)-but-2-enoyl]azepan-2-one.
What is the SMILES notation for 1-[(E)-but-2-enoyl]azepan-2-one?
The canonical SMILES for 1-[(E)-but-2-enoyl]azepan-2-one is C/C=C/C(=O)N1CCCCCC1=O.
What is the InChIKey of 1-[(E)-but-2-enoyl]azepan-2-one?
The InChIKey is ZTDAYYTULXHFBA-QHHAFSJGSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-6-9(12)11-8-5-3-4-7-10(11)13/h2,6H,3-5,7-8H2,1H3/b6-2+.
What are the key properties of 1-[(E)-but-2-enoyl]azepan-2-one?
1-[(E)-but-2-enoyl]azepan-2-one has a molecular weight of 181.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoyl]azepan-2-one is sourced from PubChem (CID 5362844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).