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

C8H10NO+ — CID 12835735

IUPACdimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium
SMILESC[N+](C)=C1C=CC(=O)C=C1
InChIInChI=1S/C8H10NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6H,1-2H3/q+1
InChIKeyNFJQMLXVXITXLY-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.39
Rot. Bonds

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

dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium (PubChem CID 12835735) has the molecular formula C8H10NO+ and a molecular weight of 136.17 g/mol. Its IUPAC name is dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium.

Molecular Properties

Compound Namedimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium
PubChem CID12835735
Molecular FormulaC8H10NO+
Molecular Weight136.17 g/mol
Exact Mass136.08
IUPAC Namedimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium
SMILESC[N+](C)=C1C=CC(=O)C=C1
InChIInChI=1S/C8H10NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6H,1-2H3/q+1
InChIKeyNFJQMLXVXITXLY-UHFFFAOYSA-N
XLogP0.39
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The IUPAC name of dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium (CID 12835735) is dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium.
What is the SMILES notation for dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The canonical SMILES for dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium is C[N+](C)=C1C=CC(=O)C=C1.
What is the InChIKey of dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The InChIKey is NFJQMLXVXITXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6H,1-2H3/q+1.
What are the key properties of dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium has a molecular weight of 136.17 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium is sourced from PubChem (CID 12835735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).