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

C8H8N2O — CID 19748488

IUPAC1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone
SMILESCC(=O)C1C=CC(=[N+]=[N-])C=C1
InChIInChI=1S/C8H8N2O/c1-6(11)7-2-4-8(10-9)5-3-7/h2-5,7H,1H3
InChIKeyPHVSIVXKBCZAOW-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.99
Rot. Bonds1

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

1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone (PubChem CID 19748488) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone
PubChem CID19748488
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone
SMILESCC(=O)C1C=CC(=[N+]=[N-])C=C1
InChIInChI=1S/C8H8N2O/c1-6(11)7-2-4-8(10-9)5-3-7/h2-5,7H,1H3
InChIKeyPHVSIVXKBCZAOW-UHFFFAOYSA-N
XLogP0.99
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone (CID 19748488) is 1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone is CC(=O)C1C=CC(=[N+]=[N-])C=C1.
What is the InChIKey of 1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone?
The InChIKey is PHVSIVXKBCZAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-6(11)7-2-4-8(10-9)5-3-7/h2-5,7H,1H3.
What are the key properties of 1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone?
1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone has a molecular weight of 148.16 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-diazocyclohexa-2,5-dien-1-yl)ethanone is sourced from PubChem (CID 19748488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).