1-methylazepane-2,7-dione

C7H11NO2 — CID 13141550

IUPAC1-methylazepane-2,7-dione
SMILESCN1C(=O)CCCCC1=O
InChIInChI=1S/C7H11NO2/c1-8-6(9)4-2-3-5-7(8)10/h2-5H2,1H3
InChIKeyHBXAYTVPYAOWEW-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.55
Rot. Bonds

About 1-methylazepane-2,7-dione

1-methylazepane-2,7-dione (PubChem CID 13141550) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-methylazepane-2,7-dione.

Molecular Properties

Compound Name1-methylazepane-2,7-dione
PubChem CID13141550
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name1-methylazepane-2,7-dione
SMILESCN1C(=O)CCCCC1=O
InChIInChI=1S/C7H11NO2/c1-8-6(9)4-2-3-5-7(8)10/h2-5H2,1H3
InChIKeyHBXAYTVPYAOWEW-UHFFFAOYSA-N
XLogP0.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Methylcaprolactam
CID 17369
N-Acetylcaprolactam
CID 15904
1-Ethylazepan-2-one
CID 29779
Sodium caprolactamate
CID 10964565
1-(Azepan-1-yl)hexan-1-one
CID 246832
1-Hexylazepan-2-one
CID 181537
2-Oxoazepane-1-carbaldehyde
CID 12939450
Methyl 2-oxoazepane-1-carboxylate
CID 14940596
1-(2,2-Dimethylpropanoyl)azepan-2-one
CID 15883416
1-Pentylazepan-2-one
CID 12833261
1-Hexanoylazepan-2-one
CID 19994062
1-Acetyl-7-fluoroazepan-2-one
CID 10511408

Frequently Asked Questions

What is the IUPAC name of 1-methylazepane-2,7-dione?
The IUPAC name of 1-methylazepane-2,7-dione (CID 13141550) is 1-methylazepane-2,7-dione.
What is the SMILES notation for 1-methylazepane-2,7-dione?
The canonical SMILES for 1-methylazepane-2,7-dione is CN1C(=O)CCCCC1=O.
What is the InChIKey of 1-methylazepane-2,7-dione?
The InChIKey is HBXAYTVPYAOWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-8-6(9)4-2-3-5-7(8)10/h2-5H2,1H3.
What are the key properties of 1-methylazepane-2,7-dione?
1-methylazepane-2,7-dione has a molecular weight of 141.17 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylazepane-2,7-dione is sourced from PubChem (CID 13141550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).