1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone

C8H8NO+ — CID 134843797

IUPAC1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone
SMILES[H]/N=C1\[CH+]C=CC=C1C(C)=O
InChIInChI=1S/C8H8NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5,9H,1H3/q+1/b9-8+
InChIKeyORDAYWQCBJUSSX-CMDGGOBGSA-N
MW134.16 g/mol
LogP1.30
Rot. Bonds1

About 1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone

1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 134843797) has the molecular formula C8H8NO+ and a molecular weight of 134.16 g/mol. Its IUPAC name is 1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone
PubChem CID134843797
Molecular FormulaC8H8NO+
Molecular Weight134.16 g/mol
Exact Mass134.06
IUPAC Name1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone
SMILES[H]/N=C1\[CH+]C=CC=C1C(C)=O
InChIInChI=1S/C8H8NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5,9H,1H3/q+1/b9-8+
InChIKeyORDAYWQCBJUSSX-CMDGGOBGSA-N
XLogP1.30
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
Acetyl-p-benzoquinone imine
CID 57237125
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
Imino-2-cyclohexenone
CID 124028064
2-Ethyl-benzoquinone imine
CID 132277171
3,5-Di-tert-butyl-6-iminocyclohexa-2,4-dien-1-one
CID 15291331
N-(2-ethyl-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
CID 85783418
2-(6-Iminocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one
CID 90755764
6-Imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one
CID 139249931
3-Ethyl-4-imino-5-methyl-2,5-cyclohexadien-1-one
CID 3075771
(E)-7,7-difluoro-6-imino-4-prop-1-enyloct-4-en-3-one
CID 155718511
(3E,5E)-3-ethanimidoyl-5-fluorohepta-3,5-dien-2-one
CID 168203342

Frequently Asked Questions

What is the IUPAC name of 1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone (CID 134843797) is 1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone is [H]/N=C1\[CH+]C=CC=C1C(C)=O.
What is the InChIKey of 1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is ORDAYWQCBJUSSX-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H8NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5,9H,1H3/q+1/b9-8+.
What are the key properties of 1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone?
1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 134.16 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-iminocyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 134843797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).