6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde

C9H13NO2 — CID 13293771

IUPAC6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde
SMILESCC(=O)C1=CN(C=O)CCCC1
InChIInChI=1S/C9H13NO2/c1-8(12)9-4-2-3-5-10(6-9)7-11/h6-7H,2-5H2,1H3
InChIKeyKPAWJVFFFHNUOV-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.10
Rot. Bonds2

About 6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde

6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde (PubChem CID 13293771) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde.

Molecular Properties

Compound Name6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde
PubChem CID13293771
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde
SMILESCC(=O)C1=CN(C=O)CCCC1
InChIInChI=1S/C9H13NO2/c1-8(12)9-4-2-3-5-10(6-9)7-11/h6-7H,2-5H2,1H3
InChIKeyKPAWJVFFFHNUOV-UHFFFAOYSA-N
XLogP1.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
The IUPAC name of 6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde (CID 13293771) is 6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde.
What is the SMILES notation for 6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
The canonical SMILES for 6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde is CC(=O)C1=CN(C=O)CCCC1.
What is the InChIKey of 6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
The InChIKey is KPAWJVFFFHNUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(12)9-4-2-3-5-10(6-9)7-11/h6-7H,2-5H2,1H3.
What are the key properties of 6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde has a molecular weight of 167.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde is sourced from PubChem (CID 13293771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).