(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium

C8H8NO2+ — CID 153434883

IUPAC(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
SMILESCC(=O)C1=CC(=O)C(=[NH2+])C=C1
InChIInChI=1S/C8H7NO2/c1-5(10)6-2-3-7(9)8(11)4-6/h2-4,9H,1H3/p+1
InChIKeyIICYDMIHVHHGSI-UHFFFAOYSA-O
MW150.16 g/mol
LogP-1.16
Rot. Bonds1

About (4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium

(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium (PubChem CID 153434883) has the molecular formula C8H8NO2+ and a molecular weight of 150.16 g/mol. Its IUPAC name is (4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium.

Molecular Properties

Compound Name(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
PubChem CID153434883
Molecular FormulaC8H8NO2+
Molecular Weight150.16 g/mol
Exact Mass150.05
IUPAC Name(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
SMILESCC(=O)C1=CC(=O)C(=[NH2+])C=C1
InChIInChI=1S/C8H7NO2/c1-5(10)6-2-3-7(9)8(11)4-6/h2-4,9H,1H3/p+1
InChIKeyIICYDMIHVHHGSI-UHFFFAOYSA-O
XLogP-1.16
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The IUPAC name of (4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium (CID 153434883) is (4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium.
What is the SMILES notation for (4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The canonical SMILES for (4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium is CC(=O)C1=CC(=O)C(=[NH2+])C=C1.
What is the InChIKey of (4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The InChIKey is IICYDMIHVHHGSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7NO2/c1-5(10)6-2-3-7(9)8(11)4-6/h2-4,9H,1H3/p+1.
What are the key properties of (4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium has a molecular weight of 150.16 g/mol, XLogP of -1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium is sourced from PubChem (CID 153434883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).