2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde

C8H7NO — CID 137212628

IUPAC2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde
SMILES[H]/N=C1\C=CC=CC1=CC=O
InChIInChI=1S/C8H7NO/c9-8-4-2-1-3-7(8)5-6-10/h1-6,9H/b7-5?,9-8+
InChIKeyPBLKULCYFRNNLW-KQEMPYGNSA-N
MW133.15 g/mol
LogP1.26
Rot. Bonds1

About 2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde

2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde (PubChem CID 137212628) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde.

Molecular Properties

Compound Name2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde
PubChem CID137212628
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde
SMILES[H]/N=C1\C=CC=CC1=CC=O
InChIInChI=1S/C8H7NO/c9-8-4-2-1-3-7(8)5-6-10/h1-6,9H/b7-5?,9-8+
InChIKeyPBLKULCYFRNNLW-KQEMPYGNSA-N
XLogP1.26
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde?
The IUPAC name of 2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde (CID 137212628) is 2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde.
What is the SMILES notation for 2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde?
The canonical SMILES for 2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde is [H]/N=C1\C=CC=CC1=CC=O.
What is the InChIKey of 2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde?
The InChIKey is PBLKULCYFRNNLW-KQEMPYGNSA-N. The full InChI is InChI=1S/C8H7NO/c9-8-4-2-1-3-7(8)5-6-10/h1-6,9H/b7-5?,9-8+.
What are the key properties of 2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde?
2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde has a molecular weight of 133.15 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-iminocyclohexa-2,4-dien-1-ylidene)acetaldehyde is sourced from PubChem (CID 137212628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).