acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium

C8H8NO2+ — CID 59903929

IUPACacetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium
SMILESCC(=O)[NH+]=C1C=CC(=O)C=C1
InChIInChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3/p+1
InChIKeyURNSECGXFRDEDC-UHFFFAOYSA-O
MW150.16 g/mol
LogP-1.25
Rot. Bonds

About acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium

acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium (PubChem CID 59903929) has the molecular formula C8H8NO2+ and a molecular weight of 150.16 g/mol. Its IUPAC name is acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium.

Molecular Properties

Compound Nameacetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium
PubChem CID59903929
Molecular FormulaC8H8NO2+
Molecular Weight150.16 g/mol
Exact Mass150.05
IUPAC Nameacetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium
SMILESCC(=O)[NH+]=C1C=CC(=O)C=C1
InChIInChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3/p+1
InChIKeyURNSECGXFRDEDC-UHFFFAOYSA-O
XLogP-1.25
TPSA48.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 5-1.25
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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Related Compounds

Acetimidoquinone
CID 39763
Ethane;4-iminocyclohexa-2,5-dien-1-one
CID 91604232
N-(5-oxohex-3-en-2-ylidene)acetamide
CID 123657873
(4-Acetyliminocyclohexa-2,5-dien-1-ylidene)-ethyloxidanium
CID 101679903
N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide
CID 130030567
N-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide
CID 130030620
N-Acetyl-4-benzoquinone Imine-13C2,15N
CID 169432597
N-Acetyl-4-benzoquinone Imine-D3
CID 171379190

Frequently Asked Questions

What is the IUPAC name of acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The IUPAC name of acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium (CID 59903929) is acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium.
What is the SMILES notation for acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The canonical SMILES for acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium is CC(=O)[NH+]=C1C=CC(=O)C=C1.
What is the InChIKey of acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The InChIKey is URNSECGXFRDEDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3/p+1.
What are the key properties of acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium has a molecular weight of 150.16 g/mol, XLogP of -1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium is sourced from PubChem (CID 59903929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).