2,5-bis(methylimino)cyclohexane-1,4-dione

C8H10N2O2 — CID 54568642

IUPAC2,5-bis(methylimino)cyclohexane-1,4-dione
SMILESC/N=C1\CC(=O)/C(=N/C)CC1=O
InChIInChI=1S/C8H10N2O2/c1-9-5-3-8(12)6(10-2)4-7(5)11/h3-4H2,1-2H3/b9-5+,10-6+
InChIKeyZVQJWXYFHJWVJU-NXZHAISVSA-N
MW166.18 g/mol
LogP0.06
Rot. Bonds

About 2,5-bis(methylimino)cyclohexane-1,4-dione

2,5-bis(methylimino)cyclohexane-1,4-dione (PubChem CID 54568642) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,5-bis(methylimino)cyclohexane-1,4-dione.

Molecular Properties

Compound Name2,5-bis(methylimino)cyclohexane-1,4-dione
PubChem CID54568642
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2,5-bis(methylimino)cyclohexane-1,4-dione
SMILESC/N=C1\CC(=O)/C(=N/C)CC1=O
InChIInChI=1S/C8H10N2O2/c1-9-5-3-8(12)6(10-2)4-7(5)11/h3-4H2,1-2H3/b9-5+,10-6+
InChIKeyZVQJWXYFHJWVJU-NXZHAISVSA-N
XLogP0.06
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methyliminocyclohexan-1-one
CID 7157389
2-Methyliminocyclohexan-1-one
CID 18322635
4-Methyliminocyclohexan-1-one
CID 21134185
2,5-Bis(ethylimino)cyclohexane-1,4-dione
CID 57084198
4,5-Bis(ethylimino)cyclohexane-1,2-dione
CID 57299168
3-Methyliminohexane-2,5-dione
CID 59059008
3-Methyliminoheptane-2,5-dione
CID 59059009
(3Z)-3-(dimethylhydrazinylidene)cyclohexane-1,2-dione
CID 89942666
3-(Dimethylhydrazinylidene)cyclohexane-1,2-dione
CID 89942668
3-Propan-2-yliminocyclohexan-1-one
CID 91012794
4-Ethyliminocyclohexan-1-one
CID 123314800
cyclohexanone;N-methylcyclohexanimine;molecular hydrogen
CID 158509911

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(methylimino)cyclohexane-1,4-dione?
The IUPAC name of 2,5-bis(methylimino)cyclohexane-1,4-dione (CID 54568642) is 2,5-bis(methylimino)cyclohexane-1,4-dione.
What is the SMILES notation for 2,5-bis(methylimino)cyclohexane-1,4-dione?
The canonical SMILES for 2,5-bis(methylimino)cyclohexane-1,4-dione is C/N=C1\CC(=O)/C(=N/C)CC1=O.
What is the InChIKey of 2,5-bis(methylimino)cyclohexane-1,4-dione?
The InChIKey is ZVQJWXYFHJWVJU-NXZHAISVSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-9-5-3-8(12)6(10-2)4-7(5)11/h3-4H2,1-2H3/b9-5+,10-6+.
What are the key properties of 2,5-bis(methylimino)cyclohexane-1,4-dione?
2,5-bis(methylimino)cyclohexane-1,4-dione has a molecular weight of 166.18 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(methylimino)cyclohexane-1,4-dione is sourced from PubChem (CID 54568642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).