3-diazocyclopenta-1,4-diene-1-carbaldehyde

C6H4N2O — CID 54108222

IUPAC3-diazocyclopenta-1,4-diene-1-carbaldehyde
SMILES[N-]=[N+]=C1C=CC(C=O)=C1
InChIInChI=1S/C6H4N2O/c7-8-6-2-1-5(3-6)4-9/h1-4H
InChIKeyGEJXEWMTFDNEJZ-UHFFFAOYSA-N
MW120.11 g/mol
LogP0.35
Rot. Bonds1

About 3-diazocyclopenta-1,4-diene-1-carbaldehyde

3-diazocyclopenta-1,4-diene-1-carbaldehyde (PubChem CID 54108222) has the molecular formula C6H4N2O and a molecular weight of 120.11 g/mol. Its IUPAC name is 3-diazocyclopenta-1,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-diazocyclopenta-1,4-diene-1-carbaldehyde
PubChem CID54108222
Molecular FormulaC6H4N2O
Molecular Weight120.11 g/mol
Exact Mass120.03
IUPAC Name3-diazocyclopenta-1,4-diene-1-carbaldehyde
SMILES[N-]=[N+]=C1C=CC(C=O)=C1
InChIInChI=1S/C6H4N2O/c7-8-6-2-1-5(3-6)4-9/h1-4H
InChIKeyGEJXEWMTFDNEJZ-UHFFFAOYSA-N
XLogP0.35
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diazocyclopenta-1,4-diene-1-carbaldehyde?
The IUPAC name of 3-diazocyclopenta-1,4-diene-1-carbaldehyde (CID 54108222) is 3-diazocyclopenta-1,4-diene-1-carbaldehyde.
What is the SMILES notation for 3-diazocyclopenta-1,4-diene-1-carbaldehyde?
The canonical SMILES for 3-diazocyclopenta-1,4-diene-1-carbaldehyde is [N-]=[N+]=C1C=CC(C=O)=C1.
What is the InChIKey of 3-diazocyclopenta-1,4-diene-1-carbaldehyde?
The InChIKey is GEJXEWMTFDNEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O/c7-8-6-2-1-5(3-6)4-9/h1-4H.
What are the key properties of 3-diazocyclopenta-1,4-diene-1-carbaldehyde?
3-diazocyclopenta-1,4-diene-1-carbaldehyde has a molecular weight of 120.11 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazocyclopenta-1,4-diene-1-carbaldehyde is sourced from PubChem (CID 54108222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).