1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde

C10H12N2O — CID 142988736

IUPAC1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde
SMILESO=CN1CCC2=C(C=NCC=C2)C1
InChIInChI=1S/C10H12N2O/c13-8-12-5-3-9-2-1-4-11-6-10(9)7-12/h1-2,6,8H,3-5,7H2
InChIKeyFRLFNMXRERRFLG-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.79
Rot. Bonds1

About 1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde

1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde (PubChem CID 142988736) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde.

Molecular Properties

Compound Name1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde
PubChem CID142988736
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde
SMILESO=CN1CCC2=C(C=NCC=C2)C1
InChIInChI=1S/C10H12N2O/c13-8-12-5-3-9-2-1-4-11-6-10(9)7-12/h1-2,6,8H,3-5,7H2
InChIKeyFRLFNMXRERRFLG-UHFFFAOYSA-N
XLogP0.79
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.79
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 1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde?
The IUPAC name of 1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde (CID 142988736) is 1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde.
What is the SMILES notation for 1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde?
The canonical SMILES for 1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde is O=CN1CCC2=C(C=NCC=C2)C1.
What is the InChIKey of 1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde?
The InChIKey is FRLFNMXRERRFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c13-8-12-5-3-9-2-1-4-11-6-10(9)7-12/h1-2,6,8H,3-5,7H2.
What are the key properties of 1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde?
1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde has a molecular weight of 176.22 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde is sourced from PubChem (CID 142988736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).