5-iminocyclohex-3-ene-1,2-dione

C6H5NO2 — CID 54230925

IUPAC5-iminocyclohex-3-ene-1,2-dione
SMILES[H]/N=C1\C=CC(=O)C(=O)C1
InChIInChI=1S/C6H5NO2/c7-4-1-2-5(8)6(9)3-4/h1-2,7H,3H2/b7-4+
InChIKeyQJEZIKMVFSKECG-QPJJXVBHSA-N
MW123.11 g/mol
LogP0.10
Rot. Bonds

About 5-iminocyclohex-3-ene-1,2-dione

5-iminocyclohex-3-ene-1,2-dione (PubChem CID 54230925) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 5-iminocyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Name5-iminocyclohex-3-ene-1,2-dione
PubChem CID54230925
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name5-iminocyclohex-3-ene-1,2-dione
SMILES[H]/N=C1\C=CC(=O)C(=O)C1
InChIInChI=1S/C6H5NO2/c7-4-1-2-5(8)6(9)3-4/h1-2,7H,3H2/b7-4+
InChIKeyQJEZIKMVFSKECG-QPJJXVBHSA-N
XLogP0.10
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Iminobenzoquinone
CID 21281702
o-Quinone diazide
CID 20519573
Diazo-2-cyclohexenone
CID 54099273
1,2-Benzoquinonimine
CID 57115097
Acetyl-p-benzoquinone imine
CID 57237125
N-chloroimino-p-benzoquinone
CID 69684561
5,6-Diiminocyclohex-3-en-1-one
CID 90851116
o-Benzoquinonediimine
CID 123944705
Imino-2-cyclohexenone
CID 124028064
Benzoquinonediimine
CID 129637041
6-Iminocyclohex-4-ene-1,3-dione
CID 91609050
imino-p-benzoquinone-O-oxide
CID 129714712

Frequently Asked Questions

What is the IUPAC name of 5-iminocyclohex-3-ene-1,2-dione?
The IUPAC name of 5-iminocyclohex-3-ene-1,2-dione (CID 54230925) is 5-iminocyclohex-3-ene-1,2-dione.
What is the SMILES notation for 5-iminocyclohex-3-ene-1,2-dione?
The canonical SMILES for 5-iminocyclohex-3-ene-1,2-dione is [H]/N=C1\C=CC(=O)C(=O)C1.
What is the InChIKey of 5-iminocyclohex-3-ene-1,2-dione?
The InChIKey is QJEZIKMVFSKECG-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H5NO2/c7-4-1-2-5(8)6(9)3-4/h1-2,7H,3H2/b7-4+.
What are the key properties of 5-iminocyclohex-3-ene-1,2-dione?
5-iminocyclohex-3-ene-1,2-dione has a molecular weight of 123.11 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iminocyclohex-3-ene-1,2-dione is sourced from PubChem (CID 54230925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).