6-iminocyclohexa-2,4-diene-1-carbaldehyde

C7H7NO — CID 134612555

IUPAC6-iminocyclohexa-2,4-diene-1-carbaldehyde
SMILES[H]/N=C1\C=CC=CC1C=O
InChIInChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-6,8H/b8-7+
InChIKeyNDKMPGHCRWRUBV-BQYQJAHWSA-N
MW121.14 g/mol
LogP0.95
Rot. Bonds1

About 6-iminocyclohexa-2,4-diene-1-carbaldehyde

6-iminocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 134612555) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 6-iminocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-iminocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID134612555
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name6-iminocyclohexa-2,4-diene-1-carbaldehyde
SMILES[H]/N=C1\C=CC=CC1C=O
InChIInChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-6,8H/b8-7+
InChIKeyNDKMPGHCRWRUBV-BQYQJAHWSA-N
XLogP0.95
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-iminocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-iminocyclohexa-2,4-diene-1-carbaldehyde (CID 134612555) is 6-iminocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-iminocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-iminocyclohexa-2,4-diene-1-carbaldehyde is [H]/N=C1\C=CC=CC1C=O.
What is the InChIKey of 6-iminocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is NDKMPGHCRWRUBV-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-6,8H/b8-7+.
What are the key properties of 6-iminocyclohexa-2,4-diene-1-carbaldehyde?
6-iminocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 121.14 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iminocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 134612555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).