2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde

C8H6N2O2 — CID 141283534

IUPAC2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde
SMILES[N-]=[N+]=C1C=CC(C(=O)C=O)=CC1
InChIInChI=1S/C8H6N2O2/c9-10-7-3-1-6(2-4-7)8(12)5-11/h1-3,5H,4H2
InChIKeyDHCAPMFOAWHICF-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.31
Rot. Bonds2

About 2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde

2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde (PubChem CID 141283534) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde
PubChem CID141283534
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde
SMILES[N-]=[N+]=C1C=CC(C(=O)C=O)=CC1
InChIInChI=1S/C8H6N2O2/c9-10-7-3-1-6(2-4-7)8(12)5-11/h1-3,5H,4H2
InChIKeyDHCAPMFOAWHICF-UHFFFAOYSA-N
XLogP0.31
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde
CID 89387721
p-Diazoacetophenon
CID 129634405
(3-Formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
CID 134860494
6-Diazocyclohexa-1,3-diene-1-carbaldehyde
CID 21977809
5-diazo-6H-naphthalene-1,4-dione
CID 23202654
4-Diazocyclohexa-1,5-diene-1-carbaldehyde
CID 53665800
5-Diazocyclohexa-1,3-diene-1-carbaldehyde
CID 53946793
3-Imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde;iron
CID 89387762
(6E)-6-diazo-4-ethylcyclohexa-2,4-dien-1-one
CID 136188652
(4-Formylcyclohexa-2,4-dien-1-ylidene)azanide
CID 101133419
(2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal
CID 137123889

Frequently Asked Questions

What is the IUPAC name of 2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde (CID 141283534) is 2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde is [N-]=[N+]=C1C=CC(C(=O)C=O)=CC1.
What is the InChIKey of 2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde?
The InChIKey is DHCAPMFOAWHICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c9-10-7-3-1-6(2-4-7)8(12)5-11/h1-3,5H,4H2.
What are the key properties of 2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde?
2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde has a molecular weight of 162.15 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 141283534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).