5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione

C8H9NO2 — CID 57277998

IUPAC5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione
SMILES[H]/N=C1\CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C8H9NO2/c1-4-5(2)8(11)6(9)3-7(4)10/h9H,3H2,1-2H3/b9-6+
InChIKeyKDSOCIHTAKUDOM-RMKNXTFCSA-N
MW151.16 g/mol
LogP0.88
Rot. Bonds

About 5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione

5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione (PubChem CID 57277998) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione
PubChem CID57277998
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione
SMILES[H]/N=C1\CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C8H9NO2/c1-4-5(2)8(11)6(9)3-7(4)10/h9H,3H2,1-2H3/b9-6+
InChIKeyKDSOCIHTAKUDOM-RMKNXTFCSA-N
XLogP0.88
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Diethylbenzoquinonimine
CID 129850744
Dimethyl-1,4-benzoquinonediimine
CID 132276083
Ethylmethylbenzoquinoneimine
CID 166174992
5-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 56613538
6-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 57192632
2-Ethylidene-5-iminocyclohexane-1,4-dione
CID 90860502
5-(6-Imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione
CID 123910002
5-Amino-6-imino-2,3-dimethylcyclohex-2-ene-1,4-dione
CID 140327493
(Z)-2-imino-3,4-dimethylnon-3-en-5-one
CID 146245342
1-Imino-1-(2-methylcyclohexen-1-yl)propan-2-one
CID 146644635
Ethane;1-imino-1-(2-methylcyclohexen-1-yl)propan-2-one
CID 153600566
4-Imino-2,3,6-trimethylcyclohex-2-en-1-one
CID 160225761

Frequently Asked Questions

What is the IUPAC name of 5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione?
The IUPAC name of 5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione (CID 57277998) is 5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione is [H]/N=C1\CC(=O)C(C)=C(C)C1=O.
What is the InChIKey of 5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione?
The InChIKey is KDSOCIHTAKUDOM-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H9NO2/c1-4-5(2)8(11)6(9)3-7(4)10/h9H,3H2,1-2H3/b9-6+.
What are the key properties of 5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione?
5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione has a molecular weight of 151.16 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2,3-dimethylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 57277998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).