azocine-2-carbaldehyde

C8H7NO — CID 174593687

IUPACazocine-2-carbaldehyde
SMILESO=C/C1=N/C=CC=CC=C1
InChIInChI=1S/C8H7NO/c10-7-8-5-3-1-2-4-6-9-8/h1-7H/b2-1?,3-1?,4-2?,5-3?,6-4?,8-5?,9-6?,9-8+
InChIKeyDMFUAAJSNLGNOX-DZMIOPGBSA-N
MW133.15 g/mol
LogP1.27
Rot. Bonds1

About azocine-2-carbaldehyde

azocine-2-carbaldehyde (PubChem CID 174593687) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is azocine-2-carbaldehyde.

Molecular Properties

Compound Nameazocine-2-carbaldehyde
PubChem CID174593687
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Nameazocine-2-carbaldehyde
SMILESO=C/C1=N/C=CC=CC=C1
InChIInChI=1S/C8H7NO/c10-7-8-5-3-1-2-4-6-9-8/h1-7H/b2-1?,3-1?,4-2?,5-3?,6-4?,8-5?,9-6?,9-8+
InChIKeyDMFUAAJSNLGNOX-DZMIOPGBSA-N
XLogP1.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.27
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 azocine-2-carbaldehyde?
The IUPAC name of azocine-2-carbaldehyde (CID 174593687) is azocine-2-carbaldehyde.
What is the SMILES notation for azocine-2-carbaldehyde?
The canonical SMILES for azocine-2-carbaldehyde is O=C/C1=N/C=CC=CC=C1.
What is the InChIKey of azocine-2-carbaldehyde?
The InChIKey is DMFUAAJSNLGNOX-DZMIOPGBSA-N. The full InChI is InChI=1S/C8H7NO/c10-7-8-5-3-1-2-4-6-9-8/h1-7H/b2-1?,3-1?,4-2?,5-3?,6-4?,8-5?,9-6?,9-8+.
What are the key properties of azocine-2-carbaldehyde?
azocine-2-carbaldehyde has a molecular weight of 133.15 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azocine-2-carbaldehyde is sourced from PubChem (CID 174593687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).