2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione

C9H11NO2 — CID 166174992

IUPAC2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione
SMILES[H]/N=C1\C(=O)C=C(CC)C(=O)C1C
InChIInChI=1S/C9H11NO2/c1-3-6-4-7(11)8(10)5(2)9(6)12/h4-5,10H,3H2,1-2H3/b10-8-
InChIKeyUKJVWEARDGLESY-NTMALXAHSA-N
MW165.19 g/mol
LogP1.13
Rot. Bonds1

About 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione

2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione (PubChem CID 166174992) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione
PubChem CID166174992
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione
SMILES[H]/N=C1\C(=O)C=C(CC)C(=O)C1C
InChIInChI=1S/C9H11NO2/c1-3-6-4-7(11)8(10)5(2)9(6)12/h4-5,10H,3H2,1-2H3/b10-8-
InChIKeyUKJVWEARDGLESY-NTMALXAHSA-N
XLogP1.13
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.13
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'}

Analyze 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Acetyl)-1,4-benzoquinonimine
CID 129650809
3,5-Dimethyl-1,4-benzoquinonimine
CID 129743105
Di-t-butyl-1,4-benzoquinonimine
CID 129745327
Diethylbenzoquinonimine
CID 129850744
N-acetyl-3,5-dimethyl-1,4-benzoquinon-imine
CID 129741736
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
5-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 56613538
4-Iminobicyclo[4.2.0]oct-5-en-7-one
CID 57029178
6-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 57192632
4,6-Diimino-3,5-dimethylcyclohex-2-en-1-one
CID 57207871
5-Imino-2,3-dimethylcyclohex-2-ene-1,4-dione
CID 57277998
1-Cyclohex-3-en-1-yl-1-iminopropan-2-one
CID 89105658

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione (CID 166174992) is 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione is [H]/N=C1\C(=O)C=C(CC)C(=O)C1C.
What is the InChIKey of 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione?
The InChIKey is UKJVWEARDGLESY-NTMALXAHSA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-6-4-7(11)8(10)5(2)9(6)12/h4-5,10H,3H2,1-2H3/b10-8-.
What are the key properties of 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione?
2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione has a molecular weight of 165.19 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-imino-6-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 166174992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).