ethane;4-iminocyclohexa-2,5-dien-1-one

C8H11NO — CID 91604232

IUPACethane;4-iminocyclohexa-2,5-dien-1-one
SMILESCC.[H]N=C1C=CC(=O)C=C1
InChIInChI=1S/C6H5NO.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4,7H;1-2H3
InChIKeyFUHNOLQWBJFLDW-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.73
Rot. Bonds

About ethane;4-iminocyclohexa-2,5-dien-1-one

ethane;4-iminocyclohexa-2,5-dien-1-one (PubChem CID 91604232) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is ethane;4-iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Nameethane;4-iminocyclohexa-2,5-dien-1-one
PubChem CID91604232
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Nameethane;4-iminocyclohexa-2,5-dien-1-one
SMILESCC.[H]N=C1C=CC(=O)C=C1
InChIInChI=1S/C6H5NO.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4,7H;1-2H3
InChIKeyFUHNOLQWBJFLDW-UHFFFAOYSA-N
XLogP1.73
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-iminocyclohexa-2,5-dien-1-one?
The IUPAC name of ethane;4-iminocyclohexa-2,5-dien-1-one (CID 91604232) is ethane;4-iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for ethane;4-iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for ethane;4-iminocyclohexa-2,5-dien-1-one is CC.[H]N=C1C=CC(=O)C=C1.
What is the InChIKey of ethane;4-iminocyclohexa-2,5-dien-1-one?
The InChIKey is FUHNOLQWBJFLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4,7H;1-2H3.
What are the key properties of ethane;4-iminocyclohexa-2,5-dien-1-one?
ethane;4-iminocyclohexa-2,5-dien-1-one has a molecular weight of 137.18 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 91604232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).