2-diazocyclohex-4-ene-1,3-dione

C6H4N2O2 — CID 141002922

IUPAC2-diazocyclohex-4-ene-1,3-dione
SMILES[N-]=[N+]=C1C(=O)C=CCC1=O
InChIInChI=1S/C6H4N2O2/c7-8-6-4(9)2-1-3-5(6)10/h1-2H,3H2
InChIKeyXFTQCJYMHRODNP-UHFFFAOYSA-N
MW136.11 g/mol
LogP-0.24
Rot. Bonds

About 2-diazocyclohex-4-ene-1,3-dione

2-diazocyclohex-4-ene-1,3-dione (PubChem CID 141002922) has the molecular formula C6H4N2O2 and a molecular weight of 136.11 g/mol. Its IUPAC name is 2-diazocyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2-diazocyclohex-4-ene-1,3-dione
PubChem CID141002922
Molecular FormulaC6H4N2O2
Molecular Weight136.11 g/mol
Exact Mass136.03
IUPAC Name2-diazocyclohex-4-ene-1,3-dione
SMILES[N-]=[N+]=C1C(=O)C=CCC1=O
InChIInChI=1S/C6H4N2O2/c7-8-6-4(9)2-1-3-5(6)10/h1-2H,3H2
InChIKeyXFTQCJYMHRODNP-UHFFFAOYSA-N
XLogP-0.24
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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

2,6-Didiazocyclohex-4-ene-1,3-dione
CID 12395292
[(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
Diazo-2-cyclohexenone
CID 54099273
1,2-Benzoquinonimine
CID 57115097
Benzoquinonediimine
CID 129637041
4-Cyclopentene-1,3-dione, 2-diazo-
CID 143942
3-Diazocyclohex-4-ene-1,2-dione
CID 20317885
5-Diazocyclohex-2-ene-1,4-dione
CID 22568770
6-Diazocyclohex-3-en-1-one
CID 54501098
5-Hydrazinylidenecyclohex-2-ene-1,4-dione
CID 70636657

Frequently Asked Questions

What is the IUPAC name of 2-diazocyclohex-4-ene-1,3-dione?
The IUPAC name of 2-diazocyclohex-4-ene-1,3-dione (CID 141002922) is 2-diazocyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2-diazocyclohex-4-ene-1,3-dione?
The canonical SMILES for 2-diazocyclohex-4-ene-1,3-dione is [N-]=[N+]=C1C(=O)C=CCC1=O.
What is the InChIKey of 2-diazocyclohex-4-ene-1,3-dione?
The InChIKey is XFTQCJYMHRODNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2/c7-8-6-4(9)2-1-3-5(6)10/h1-2H,3H2.
What are the key properties of 2-diazocyclohex-4-ene-1,3-dione?
2-diazocyclohex-4-ene-1,3-dione has a molecular weight of 136.11 g/mol, XLogP of -0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazocyclohex-4-ene-1,3-dione is sourced from PubChem (CID 141002922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).