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

C7H7NO2 — CID 56613538

IUPAC5-imino-2-methylcyclohex-2-ene-1,4-dione
SMILES[H]/N=C1\CC(=O)C(C)=CC1=O
InChIInChI=1S/C7H7NO2/c1-4-2-7(10)5(8)3-6(4)9/h2,8H,3H2,1H3/b8-5+
InChIKeyDFWWHPIGDBBKMT-VMPITWQZSA-N
MW137.14 g/mol
LogP0.49
Rot. Bonds

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

5-imino-2-methylcyclohex-2-ene-1,4-dione (PubChem CID 56613538) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 5-imino-2-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-imino-2-methylcyclohex-2-ene-1,4-dione
PubChem CID56613538
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name5-imino-2-methylcyclohex-2-ene-1,4-dione
SMILES[H]/N=C1\CC(=O)C(C)=CC1=O
InChIInChI=1S/C7H7NO2/c1-4-2-7(10)5(8)3-6(4)9/h2,8H,3H2,1H3/b8-5+
InChIKeyDFWWHPIGDBBKMT-VMPITWQZSA-N
XLogP0.49
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.49
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

Iminobenzoquinone
CID 21281702
1,2-Benzoquinonimine
CID 57115097
3,5-Dimethyl-1,4-benzoquinonimine
CID 129743105
Diethylbenzoquinonimine
CID 129850744
imino-p-benzoquinone-O-oxide
CID 129714712
Ethylmethylbenzoquinoneimine
CID 166174992
5-Iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one
CID 54255276
4,5-Diimino-3-methylcyclohex-2-en-1-one
CID 56990817
6-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 57192632
5-Imino-2,3-dimethylcyclohex-2-ene-1,4-dione
CID 57277998
4,6-Diimino-3-methylcyclohex-2-en-1-one
CID 57285675
2-Ethylidene-5-iminocyclohexane-1,4-dione
CID 90860502

Frequently Asked Questions

What is the IUPAC name of 5-imino-2-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of 5-imino-2-methylcyclohex-2-ene-1,4-dione (CID 56613538) is 5-imino-2-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-imino-2-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-imino-2-methylcyclohex-2-ene-1,4-dione is [H]/N=C1\CC(=O)C(C)=CC1=O.
What is the InChIKey of 5-imino-2-methylcyclohex-2-ene-1,4-dione?
The InChIKey is DFWWHPIGDBBKMT-VMPITWQZSA-N. The full InChI is InChI=1S/C7H7NO2/c1-4-2-7(10)5(8)3-6(4)9/h2,8H,3H2,1H3/b8-5+.
What are the key properties of 5-imino-2-methylcyclohex-2-ene-1,4-dione?
5-imino-2-methylcyclohex-2-ene-1,4-dione has a molecular weight of 137.14 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 56613538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).