2-prop-2-enimidoylcyclohexane-1,3-dione

C9H11NO2 — CID 88720956

IUPAC2-prop-2-enimidoylcyclohexane-1,3-dione
SMILES[H]/N=C(\C=C)C1C(=O)CCCC1=O
InChIInChI=1S/C9H11NO2/c1-2-6(10)9-7(11)4-3-5-8(9)12/h2,9-10H,1,3-5H2/b10-6+
InChIKeyHSBNPBUAPXDWTE-UXBLZVDNSA-N
MW165.19 g/mol
LogP1.13
Rot. Bonds2

About 2-prop-2-enimidoylcyclohexane-1,3-dione

2-prop-2-enimidoylcyclohexane-1,3-dione (PubChem CID 88720956) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-prop-2-enimidoylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-prop-2-enimidoylcyclohexane-1,3-dione
PubChem CID88720956
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-prop-2-enimidoylcyclohexane-1,3-dione
SMILES[H]/N=C(\C=C)C1C(=O)CCCC1=O
InChIInChI=1S/C9H11NO2/c1-2-6(10)9-7(11)4-3-5-8(9)12/h2,9-10H,1,3-5H2/b10-6+
InChIKeyHSBNPBUAPXDWTE-UXBLZVDNSA-N
XLogP1.13
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enimidoylcyclohexane-1,3-dione?
The IUPAC name of 2-prop-2-enimidoylcyclohexane-1,3-dione (CID 88720956) is 2-prop-2-enimidoylcyclohexane-1,3-dione.
What is the SMILES notation for 2-prop-2-enimidoylcyclohexane-1,3-dione?
The canonical SMILES for 2-prop-2-enimidoylcyclohexane-1,3-dione is [H]/N=C(\C=C)C1C(=O)CCCC1=O.
What is the InChIKey of 2-prop-2-enimidoylcyclohexane-1,3-dione?
The InChIKey is HSBNPBUAPXDWTE-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-6(10)9-7(11)4-3-5-8(9)12/h2,9-10H,1,3-5H2/b10-6+.
What are the key properties of 2-prop-2-enimidoylcyclohexane-1,3-dione?
2-prop-2-enimidoylcyclohexane-1,3-dione has a molecular weight of 165.19 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enimidoylcyclohexane-1,3-dione is sourced from PubChem (CID 88720956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).