2-aminoazepine-2-carbaldehyde

C7H8N2O — CID 174476157

IUPAC2-aminoazepine-2-carbaldehyde
SMILESNC1(C=O)C=CC=CC=N1
InChIInChI=1S/C7H8N2O/c8-7(6-10)4-2-1-3-5-9-7/h1-6H,8H2
InChIKeyKLCFXTDUQXOGSB-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.04
Rot. Bonds1

About 2-aminoazepine-2-carbaldehyde

2-aminoazepine-2-carbaldehyde (PubChem CID 174476157) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-aminoazepine-2-carbaldehyde.

Molecular Properties

Compound Name2-aminoazepine-2-carbaldehyde
PubChem CID174476157
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name2-aminoazepine-2-carbaldehyde
SMILESNC1(C=O)C=CC=CC=N1
InChIInChI=1S/C7H8N2O/c8-7(6-10)4-2-1-3-5-9-7/h1-6H,8H2
InChIKeyKLCFXTDUQXOGSB-UHFFFAOYSA-N
XLogP0.04
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.04
H-Bond Donors ≤ 51
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 2-aminoazepine-2-carbaldehyde?
The IUPAC name of 2-aminoazepine-2-carbaldehyde (CID 174476157) is 2-aminoazepine-2-carbaldehyde.
What is the SMILES notation for 2-aminoazepine-2-carbaldehyde?
The canonical SMILES for 2-aminoazepine-2-carbaldehyde is NC1(C=O)C=CC=CC=N1.
What is the InChIKey of 2-aminoazepine-2-carbaldehyde?
The InChIKey is KLCFXTDUQXOGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c8-7(6-10)4-2-1-3-5-9-7/h1-6H,8H2.
What are the key properties of 2-aminoazepine-2-carbaldehyde?
2-aminoazepine-2-carbaldehyde has a molecular weight of 136.15 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoazepine-2-carbaldehyde is sourced from PubChem (CID 174476157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).