1-acetylazepan-2-one;methane

C9H17NO2 — CID 158348937

IUPAC1-acetylazepan-2-one;methane
SMILESC.CC(=O)N1CCCCCC1=O
InChIInChI=1S/C8H13NO2.CH4/c1-7(10)9-6-4-2-3-5-8(9)11;/h2-6H2,1H3;1H4
InChIKeyGSBQVRDRTSEWEB-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.57
Rot. Bonds

About 1-acetylazepan-2-one;methane

1-acetylazepan-2-one;methane (PubChem CID 158348937) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-acetylazepan-2-one;methane.

Molecular Properties

Compound Name1-acetylazepan-2-one;methane
PubChem CID158348937
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-acetylazepan-2-one;methane
SMILESC.CC(=O)N1CCCCCC1=O
InChIInChI=1S/C8H13NO2.CH4/c1-7(10)9-6-4-2-3-5-8(9)11;/h2-6H2,1H3;1H4
InChIKeyGSBQVRDRTSEWEB-UHFFFAOYSA-N
XLogP1.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetylazonan-2-one
CID 19035113
1-(2-oxopiperidine-1-carbonyl)piperidin-2-one
CID 18425054
1-(2-methylpropanoyl)azepan-2-one
CID 86179400
1-[(E)-but-2-enoyl]piperidin-2-one
CID 101396423
2-oxo-N-propan-2-ylpiperidine-1-carboxamide
CID 173438091
1,8-bis(2-oxoazepan-1-yl)octane-1,8-dione
CID 19994069
3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid
CID 68816336
1-(2-methylbenzoyl)azepan-2-one
CID 175288999
2-oxopyrrolidine-1-carboxylic acid;zinc
CID 174972169
2-hydroxy-1-(2-oxopyrrolidin-1-yl)butane-1,3-dione
CID 10932126
N-methyl-2-oxopyrrolidine-1-carboxamide
CID 18176273
3-acetyl-1,3-oxazepan-2-one
CID 18702579

Frequently Asked Questions

What is the IUPAC name of 1-acetylazepan-2-one;methane?
The IUPAC name of 1-acetylazepan-2-one;methane (CID 158348937) is 1-acetylazepan-2-one;methane.
What is the SMILES notation for 1-acetylazepan-2-one;methane?
The canonical SMILES for 1-acetylazepan-2-one;methane is C.CC(=O)N1CCCCCC1=O.
What is the InChIKey of 1-acetylazepan-2-one;methane?
The InChIKey is GSBQVRDRTSEWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.CH4/c1-7(10)9-6-4-2-3-5-8(9)11;/h2-6H2,1H3;1H4.
What are the key properties of 1-acetylazepan-2-one;methane?
1-acetylazepan-2-one;methane has a molecular weight of 171.24 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylazepan-2-one;methane is sourced from PubChem (CID 158348937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).