6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde

C9H12N2O — CID 26967189

IUPAC6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde
SMILESO=Cc1cnc2n1CCCCC2
InChIInChI=1S/C9H12N2O/c12-7-8-6-10-9-4-2-1-3-5-11(8)9/h6-7H,1-5H2
InChIKeyOSYKOLZHMZYEHJ-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.42
Rot. Bonds1

About 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde

6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde (PubChem CID 26967189) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde
PubChem CID26967189
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde
SMILESO=Cc1cnc2n1CCCCC2
InChIInChI=1S/C9H12N2O/c12-7-8-6-10-9-4-2-1-3-5-11(8)9/h6-7H,1-5H2
InChIKeyOSYKOLZHMZYEHJ-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde?
The IUPAC name of 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde (CID 26967189) is 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde is O=Cc1cnc2n1CCCCC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde?
The InChIKey is OSYKOLZHMZYEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c12-7-8-6-10-9-4-2-1-3-5-11(8)9/h6-7H,1-5H2.
What are the key properties of 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde?
6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde has a molecular weight of 164.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde is sourced from PubChem (CID 26967189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).