1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde

C7H5NO — CID 142155779

IUPAC1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde
SMILESO=CC1=CC=C=CC=N1
InChIInChI=1S/C7H5NO/c9-6-7-4-2-1-3-5-8-7/h2-6H
InChIKeySRYSSQOMHUFUTJ-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.86
Rot. Bonds1

About 1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde

1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde (PubChem CID 142155779) has the molecular formula C7H5NO and a molecular weight of 119.12 g/mol. Its IUPAC name is 1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde.

Molecular Properties

Compound Name1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde
PubChem CID142155779
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Name1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde
SMILESO=CC1=CC=C=CC=N1
InChIInChI=1S/C7H5NO/c9-6-7-4-2-1-3-5-8-7/h2-6H
InChIKeySRYSSQOMHUFUTJ-UHFFFAOYSA-N
XLogP0.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-nitro-4H-azepine-2-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of 1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde?
The IUPAC name of 1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde (CID 142155779) is 1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde.
What is the SMILES notation for 1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde?
The canonical SMILES for 1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde is O=CC1=CC=C=CC=N1.
What is the InChIKey of 1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde?
The InChIKey is SRYSSQOMHUFUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO/c9-6-7-4-2-1-3-5-8-7/h2-6H.
What are the key properties of 1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde?
1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde has a molecular weight of 119.12 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde is sourced from PubChem (CID 142155779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).