1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone

C8H8NO+ — CID 136918432

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

About 1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone

1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone (PubChem CID 136918432) has the molecular formula C8H8NO+ and a molecular weight of 134.16 g/mol. Its IUPAC name is 1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone
PubChem CID136918432
Molecular FormulaC8H8NO+
Molecular Weight134.16 g/mol
Exact Mass134.06
IUPAC Name1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone
SMILES[H]/N=C1\C=C[CH+]C(C(C)=O)=C1
InChIInChI=1S/C8H8NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5,9H,1H3/q+1/b9-8+
InChIKeySSXRYDCHNJENPQ-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

2,5-Cyclohexadien-1-one, 3,5-dimethyl-4-imino-
CID 3076715
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
Methylbenzoquinone monoimine
CID 20516795
Acetyl-p-benzoquinone imine
CID 57237125
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
2-Ethyl-benzoquinone imine
CID 132277171
(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one
CID 123392429
2,6-Diisopropyl-4-iminocyclohexa-2,5-dien-1-one
CID 129747366
N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-urea
CID 129756935
N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea
CID 129757285
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 154720167

Frequently Asked Questions

What is the IUPAC name of 1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone?
The IUPAC name of 1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone (CID 136918432) is 1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone is [H]/N=C1\C=C[CH+]C(C(C)=O)=C1.
What is the InChIKey of 1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone?
The InChIKey is SSXRYDCHNJENPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H8NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5,9H,1H3/q+1/b9-8+.
What are the key properties of 1-(3-iminocyclohexa-1,4-dien-1-yl)ethanone?
1-(3-iminocyclohexa-1,4-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-(3-iminocyclohexa-1,4-dien-1-yl)ethanone is sourced from PubChem (CID 136918432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).