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

C12H18N2O — CID 142988735

IUPACethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde
SMILESCC.O=CN1CCC2=C(C=NCC=C2)C1
InChIInChI=1S/C10H12N2O.C2H6/c13-8-12-5-3-9-2-1-4-11-6-10(9)7-12;1-2/h1-2,6,8H,3-5,7H2;1-2H3
InChIKeyNJYBTXWJGZAQLP-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.81
Rot. Bonds1

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

ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde (PubChem CID 142988735) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde.

Molecular Properties

Compound Nameethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde
PubChem CID142988735
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Nameethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde
SMILESCC.O=CN1CCC2=C(C=NCC=C2)C1
InChIInChI=1S/C10H12N2O.C2H6/c13-8-12-5-3-9-2-1-4-11-6-10(9)7-12;1-2/h1-2,6,8H,3-5,7H2;1-2H3
InChIKeyNJYBTXWJGZAQLP-UHFFFAOYSA-N
XLogP1.81
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde?
The IUPAC name of ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde (CID 142988735) is ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde.
What is the SMILES notation for ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde?
The canonical SMILES for ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde is CC.O=CN1CCC2=C(C=NCC=C2)C1.
What is the InChIKey of ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde?
The InChIKey is NJYBTXWJGZAQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C2H6/c13-8-12-5-3-9-2-1-4-11-6-10(9)7-12;1-2/h1-2,6,8H,3-5,7H2;1-2H3.
What are the key properties of ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde?
ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde has a molecular weight of 206.29 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,4,7-tetrahydropyrido[3,4-c]azepine-2-carbaldehyde is sourced from PubChem (CID 142988735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).