5-methyliminocyclohex-2-ene-1,4-dione

C7H7NO2 — CID 149152281

IUPAC5-methyliminocyclohex-2-ene-1,4-dione
SMILESC/N=C1\CC(=O)C=CC1=O
InChIInChI=1S/C7H7NO2/c1-8-6-4-5(9)2-3-7(6)10/h2-3H,4H2,1H3/b8-6+
InChIKeyBRKMMDUPCVYYQJ-SOFGYWHQSA-N
MW137.14 g/mol
LogP0.16
Rot. Bonds

About 5-methyliminocyclohex-2-ene-1,4-dione

5-methyliminocyclohex-2-ene-1,4-dione (PubChem CID 149152281) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 5-methyliminocyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-methyliminocyclohex-2-ene-1,4-dione
PubChem CID149152281
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name5-methyliminocyclohex-2-ene-1,4-dione
SMILESC/N=C1\CC(=O)C=CC1=O
InChIInChI=1S/C7H7NO2/c1-8-6-4-5(9)2-3-7(6)10/h2-3H,4H2,1H3/b8-6+
InChIKeyBRKMMDUPCVYYQJ-SOFGYWHQSA-N
XLogP0.16
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.16
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-methyliminocyclohex-2-ene-1,4-dione?
The IUPAC name of 5-methyliminocyclohex-2-ene-1,4-dione (CID 149152281) is 5-methyliminocyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-methyliminocyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-methyliminocyclohex-2-ene-1,4-dione is C/N=C1\CC(=O)C=CC1=O.
What is the InChIKey of 5-methyliminocyclohex-2-ene-1,4-dione?
The InChIKey is BRKMMDUPCVYYQJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H7NO2/c1-8-6-4-5(9)2-3-7(6)10/h2-3H,4H2,1H3/b8-6+.
What are the key properties of 5-methyliminocyclohex-2-ene-1,4-dione?
5-methyliminocyclohex-2-ene-1,4-dione has a molecular weight of 137.14 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyliminocyclohex-2-ene-1,4-dione is sourced from PubChem (CID 149152281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).