2-oxoazepane-1-carbaldehyde

C7H11NO2 — CID 12939450

IUPAC2-oxoazepane-1-carbaldehyde
SMILESO=CN1CCCCCC1=O
InChIInChI=1S/C7H11NO2/c9-6-8-5-3-1-2-4-7(8)10/h6H,1-5H2
InChIKeyJXBZNUBZEPHBIC-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.55
Rot. Bonds1

About 2-oxoazepane-1-carbaldehyde

2-oxoazepane-1-carbaldehyde (PubChem CID 12939450) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2-oxoazepane-1-carbaldehyde.

Molecular Properties

Compound Name2-oxoazepane-1-carbaldehyde
PubChem CID12939450
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2-oxoazepane-1-carbaldehyde
SMILESO=CN1CCCCCC1=O
InChIInChI=1S/C7H11NO2/c9-6-8-5-3-1-2-4-7(8)10/h6H,1-5H2
InChIKeyJXBZNUBZEPHBIC-UHFFFAOYSA-N
XLogP0.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-Methylcaprolactam
CID 17369
N-Acetylcaprolactam
CID 15904
2H-Azepin-2-one, hexahydro-1-(hydroxymethyl)-
CID 83127
1-Ethylazepan-2-one
CID 29779
Sodium caprolactamate
CID 10964565
Methyl 2-oxoazepane-1-carboxylate
CID 14940596
1-(2,2-Dimethylpropanoyl)azepan-2-one
CID 15883416
1-Methylazepane-2,7-dione
CID 13141550
1-Hexanoylazepan-2-one
CID 19994062
1-(1-Methoxyethyl)azepan-2-one
CID 20682625
1-Acetyl-7-fluoroazepan-2-one
CID 10511408
1-Pentanoylazepan-2-one
CID 19994064

Frequently Asked Questions

What is the IUPAC name of 2-oxoazepane-1-carbaldehyde?
The IUPAC name of 2-oxoazepane-1-carbaldehyde (CID 12939450) is 2-oxoazepane-1-carbaldehyde.
What is the SMILES notation for 2-oxoazepane-1-carbaldehyde?
The canonical SMILES for 2-oxoazepane-1-carbaldehyde is O=CN1CCCCCC1=O.
What is the InChIKey of 2-oxoazepane-1-carbaldehyde?
The InChIKey is JXBZNUBZEPHBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c9-6-8-5-3-1-2-4-7(8)10/h6H,1-5H2.
What are the key properties of 2-oxoazepane-1-carbaldehyde?
2-oxoazepane-1-carbaldehyde has a molecular weight of 141.17 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoazepane-1-carbaldehyde is sourced from PubChem (CID 12939450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).