3-ethylidene-5-iminohexane-2,4-dione

C8H11NO2 — CID 123872207

IUPAC3-ethylidene-5-iminohexane-2,4-dione
SMILES[H]/N=C(\C)C(=O)C(=CC)C(C)=O
InChIInChI=1S/C8H11NO2/c1-4-7(6(3)10)8(11)5(2)9/h4,9H,1-3H3/b7-4?,9-5+
InChIKeyXIIIXEFRGHGWCJ-YAPARRTASA-N
MW153.18 g/mol
LogP1.13
Rot. Bonds3

About 3-ethylidene-5-iminohexane-2,4-dione

3-ethylidene-5-iminohexane-2,4-dione (PubChem CID 123872207) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-ethylidene-5-iminohexane-2,4-dione.

Molecular Properties

Compound Name3-ethylidene-5-iminohexane-2,4-dione
PubChem CID123872207
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-ethylidene-5-iminohexane-2,4-dione
SMILES[H]/N=C(\C)C(=O)C(=CC)C(C)=O
InChIInChI=1S/C8H11NO2/c1-4-7(6(3)10)8(11)5(2)9/h4,9H,1-3H3/b7-4?,9-5+
InChIKeyXIIIXEFRGHGWCJ-YAPARRTASA-N
XLogP1.13
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Acetyl-p-benzoquinone imine
CID 57237125
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
5-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 56613538
6-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 57192632
2-Acetyl-4-iminocyclohexa-2,5-dien-1-one
CID 66973637
2-Ethylidene-5-iminocyclohexane-1,4-dione
CID 90860502
(E)-2-imino-4-propan-2-yloct-4-en-3-one
CID 91087920
6-Imino-3-methylideneheptane-2,4-dione
CID 123193964
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309
3-But-2-enylidene-5-iminohexane-2,4-dione
CID 123328689
(E)-2-iminonon-7-ene-3,6-dione
CID 123712216

Frequently Asked Questions

What is the IUPAC name of 3-ethylidene-5-iminohexane-2,4-dione?
The IUPAC name of 3-ethylidene-5-iminohexane-2,4-dione (CID 123872207) is 3-ethylidene-5-iminohexane-2,4-dione.
What is the SMILES notation for 3-ethylidene-5-iminohexane-2,4-dione?
The canonical SMILES for 3-ethylidene-5-iminohexane-2,4-dione is [H]/N=C(\C)C(=O)C(=CC)C(C)=O.
What is the InChIKey of 3-ethylidene-5-iminohexane-2,4-dione?
The InChIKey is XIIIXEFRGHGWCJ-YAPARRTASA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-7(6(3)10)8(11)5(2)9/h4,9H,1-3H3/b7-4?,9-5+.
What are the key properties of 3-ethylidene-5-iminohexane-2,4-dione?
3-ethylidene-5-iminohexane-2,4-dione has a molecular weight of 153.18 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-5-iminohexane-2,4-dione is sourced from PubChem (CID 123872207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).