2-ethylidene-5-iminocyclohexane-1,4-dione

C8H9NO2 — CID 90860502

IUPAC2-ethylidene-5-iminocyclohexane-1,4-dione
SMILES[H]/N=C1\CC(=O)C(=CC)CC1=O
InChIInChI=1S/C8H9NO2/c1-2-5-3-8(11)6(9)4-7(5)10/h2,9H,3-4H2,1H3/b5-2?,9-6+
InChIKeyKFEYRYPSVDHKRJ-WVSOYSEFSA-N
MW151.17 g/mol
LogP0.88
Rot. Bonds

About 2-ethylidene-5-iminocyclohexane-1,4-dione

2-ethylidene-5-iminocyclohexane-1,4-dione (PubChem CID 90860502) has the molecular formula C8H9NO2 and a molecular weight of 151.17 g/mol. Its IUPAC name is 2-ethylidene-5-iminocyclohexane-1,4-dione.

Molecular Properties

Compound Name2-ethylidene-5-iminocyclohexane-1,4-dione
PubChem CID90860502
Molecular FormulaC8H9NO2
Molecular Weight151.17 g/mol
Exact Mass151.06
IUPAC Name2-ethylidene-5-iminocyclohexane-1,4-dione
SMILES[H]/N=C1\CC(=O)C(=CC)CC1=O
InChIInChI=1S/C8H9NO2/c1-2-5-3-8(11)6(9)4-7(5)10/h2,9H,3-4H2,1H3/b5-2?,9-6+
InChIKeyKFEYRYPSVDHKRJ-WVSOYSEFSA-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 ≤ 500151.17
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-5-iminocyclohexane-1,4-dione?
The IUPAC name of 2-ethylidene-5-iminocyclohexane-1,4-dione (CID 90860502) is 2-ethylidene-5-iminocyclohexane-1,4-dione.
What is the SMILES notation for 2-ethylidene-5-iminocyclohexane-1,4-dione?
The canonical SMILES for 2-ethylidene-5-iminocyclohexane-1,4-dione is [H]/N=C1\CC(=O)C(=CC)CC1=O.
What is the InChIKey of 2-ethylidene-5-iminocyclohexane-1,4-dione?
The InChIKey is KFEYRYPSVDHKRJ-WVSOYSEFSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-5-3-8(11)6(9)4-7(5)10/h2,9H,3-4H2,1H3/b5-2?,9-6+.
What are the key properties of 2-ethylidene-5-iminocyclohexane-1,4-dione?
2-ethylidene-5-iminocyclohexane-1,4-dione has a molecular weight of 151.17 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 2-ethylidene-5-iminocyclohexane-1,4-dione is sourced from PubChem (CID 90860502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).