1-(2-acetyldiazepan-1-yl)ethanone

C9H16N2O2 — CID 100999949

IUPAC1-(2-acetyldiazepan-1-yl)ethanone
SMILESCC(=O)N1CCCCCN1C(C)=O
InChIInChI=1S/C9H16N2O2/c1-8(12)10-6-4-3-5-7-11(10)9(2)13/h3-7H2,1-2H3
InChIKeyXLBUWEOYHGVYRP-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.78
Rot. Bonds

About 1-(2-acetyldiazepan-1-yl)ethanone

1-(2-acetyldiazepan-1-yl)ethanone (PubChem CID 100999949) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-(2-acetyldiazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-acetyldiazepan-1-yl)ethanone
PubChem CID100999949
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-(2-acetyldiazepan-1-yl)ethanone
SMILESCC(=O)N1CCCCCN1C(C)=O
InChIInChI=1S/C9H16N2O2/c1-8(12)10-6-4-3-5-7-11(10)9(2)13/h3-7H2,1-2H3
InChIKeyXLBUWEOYHGVYRP-UHFFFAOYSA-N
XLogP0.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyldiazepan-1-yl)ethanone?
The IUPAC name of 1-(2-acetyldiazepan-1-yl)ethanone (CID 100999949) is 1-(2-acetyldiazepan-1-yl)ethanone.
What is the SMILES notation for 1-(2-acetyldiazepan-1-yl)ethanone?
The canonical SMILES for 1-(2-acetyldiazepan-1-yl)ethanone is CC(=O)N1CCCCCN1C(C)=O.
What is the InChIKey of 1-(2-acetyldiazepan-1-yl)ethanone?
The InChIKey is XLBUWEOYHGVYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-8(12)10-6-4-3-5-7-11(10)9(2)13/h3-7H2,1-2H3.
What are the key properties of 1-(2-acetyldiazepan-1-yl)ethanone?
1-(2-acetyldiazepan-1-yl)ethanone has a molecular weight of 184.24 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyldiazepan-1-yl)ethanone is sourced from PubChem (CID 100999949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).