1-methyl-7-oxoazepane-4-carbaldehyde

C8H13NO2 — CID 144521999

IUPAC1-methyl-7-oxoazepane-4-carbaldehyde
SMILESCN1CCC(C=O)CCC1=O
InChIInChI=1S/C8H13NO2/c1-9-5-4-7(6-10)2-3-8(9)11/h6-7H,2-5H2,1H3
InChIKeyZKSQFWSEMCOQDZ-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.44
Rot. Bonds1

About 1-methyl-7-oxoazepane-4-carbaldehyde

1-methyl-7-oxoazepane-4-carbaldehyde (PubChem CID 144521999) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-methyl-7-oxoazepane-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-7-oxoazepane-4-carbaldehyde
PubChem CID144521999
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-methyl-7-oxoazepane-4-carbaldehyde
SMILESCN1CCC(C=O)CCC1=O
InChIInChI=1S/C8H13NO2/c1-9-5-4-7(6-10)2-3-8(9)11/h6-7H,2-5H2,1H3
InChIKeyZKSQFWSEMCOQDZ-UHFFFAOYSA-N
XLogP0.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.44
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

1-methylpiperidine-4-carbaldehyde;hydrobromide
CID 175478635
5-methoxy-1-methylazepan-2-one
CID 59421614
1,6-dimethylazocane-2,5-dione
CID 24976921
N-cyclohexyl-N-methylcyclohexanamine;1-methylpyrrolidin-2-one
CID 131739968
1-methylazepane-4-carbaldehyde
CID 82418035
4-methylidenecyclohexane-1-carbaldehyde
CID 15818136
1,5-dimethyl-1,5-diazocane-2,6-dione;molecular iodine
CID 160619641
1-[2-(methylamino)ethyl]piperidine-4-carbaldehyde
CID 166488609
1-methylpyrrolidine-3-carbaldehyde
CID 19841633
(4R)-4-methoxy-1-methylpiperidin-2-one
CID 118584700
cyclooctane-1,5-dicarbaldehyde
CID 18542113
cyclohexane-1,4-dicarbaldehyde;ethene
CID 155579013

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-oxoazepane-4-carbaldehyde?
The IUPAC name of 1-methyl-7-oxoazepane-4-carbaldehyde (CID 144521999) is 1-methyl-7-oxoazepane-4-carbaldehyde.
What is the SMILES notation for 1-methyl-7-oxoazepane-4-carbaldehyde?
The canonical SMILES for 1-methyl-7-oxoazepane-4-carbaldehyde is CN1CCC(C=O)CCC1=O.
What is the InChIKey of 1-methyl-7-oxoazepane-4-carbaldehyde?
The InChIKey is ZKSQFWSEMCOQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-9-5-4-7(6-10)2-3-8(9)11/h6-7H,2-5H2,1H3.
What are the key properties of 1-methyl-7-oxoazepane-4-carbaldehyde?
1-methyl-7-oxoazepane-4-carbaldehyde has a molecular weight of 155.20 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-oxoazepane-4-carbaldehyde is sourced from PubChem (CID 144521999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).