4-diazocyclohex-2-en-1-one

C6H6N2O — CID 54099273

IUPAC4-diazocyclohex-2-en-1-one
SMILES[N-]=[N+]=C1C=CC(=O)CC1
InChIInChI=1S/C6H6N2O/c7-8-5-1-3-6(9)4-2-5/h1,3H,2,4H2
InChIKeyMZKBMFHZPPVHBA-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.58
Rot. Bonds

About 4-diazocyclohex-2-en-1-one

4-diazocyclohex-2-en-1-one (PubChem CID 54099273) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 4-diazocyclohex-2-en-1-one.

Molecular Properties

Compound Name4-diazocyclohex-2-en-1-one
PubChem CID54099273
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name4-diazocyclohex-2-en-1-one
SMILES[N-]=[N+]=C1C=CC(=O)CC1
InChIInChI=1S/C6H6N2O/c7-8-5-1-3-6(9)4-2-5/h1,3H,2,4H2
InChIKeyMZKBMFHZPPVHBA-UHFFFAOYSA-N
XLogP0.58
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.58
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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Related Compounds

(6E)-6-diazocyclohexa-2,4-dien-1-one
CID 136089220
2,6-Didiazocyclohex-4-ene-1,3-dione
CID 12395292
2-Diazocyclohex-3-en-1-one
CID 12924467
[(6-Diazonioimino-2,5-dioxocyclohex-3-en-1-ylidene)hydrazinylidene]azanide
CID 13651864
o-Quinone diazide
CID 20519573
6-Diazocyclohex-2-en-1-one
CID 53964219
o-Benzoquinonediimine
CID 123944705
Imino-2-cyclohexenone
CID 124028064
6-Iminocyclohex-4-ene-1,3-dione
CID 91609050
3-Diazocyclohex-4-ene-1,2-dione
CID 20317885
5-Diazocyclohex-2-ene-1,4-dione
CID 22568770
6-Diazo-4-methylcyclohex-2-en-1-one
CID 22892422

Frequently Asked Questions

What is the IUPAC name of 4-diazocyclohex-2-en-1-one?
The IUPAC name of 4-diazocyclohex-2-en-1-one (CID 54099273) is 4-diazocyclohex-2-en-1-one.
What is the SMILES notation for 4-diazocyclohex-2-en-1-one?
The canonical SMILES for 4-diazocyclohex-2-en-1-one is [N-]=[N+]=C1C=CC(=O)CC1.
What is the InChIKey of 4-diazocyclohex-2-en-1-one?
The InChIKey is MZKBMFHZPPVHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c7-8-5-1-3-6(9)4-2-5/h1,3H,2,4H2.
What are the key properties of 4-diazocyclohex-2-en-1-one?
4-diazocyclohex-2-en-1-one has a molecular weight of 122.13 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazocyclohex-2-en-1-one is sourced from PubChem (CID 54099273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).