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

C7H6NO+ — CID 69303143

IUPACmethylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium
SMILESC=[N+]=C1C=CC(=O)C=C1
InChIInChI=1S/C7H6NO/c1-8-6-2-4-7(9)5-3-6/h2-5H,1H2/q+1
InChIKeyMJZZRMBXMZMUGJ-UHFFFAOYSA-N
MW120.13 g/mol
LogP-0.11
Rot. Bonds

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

methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium (PubChem CID 69303143) has the molecular formula C7H6NO+ and a molecular weight of 120.13 g/mol. Its IUPAC name is methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium.

Molecular Properties

Compound Namemethylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium
PubChem CID69303143
Molecular FormulaC7H6NO+
Molecular Weight120.13 g/mol
Exact Mass120.04
IUPAC Namemethylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium
SMILESC=[N+]=C1C=CC(=O)C=C1
InChIInChI=1S/C7H6NO/c1-8-6-2-4-7(9)5-3-6/h2-5H,1H2/q+1
InChIKeyMJZZRMBXMZMUGJ-UHFFFAOYSA-N
XLogP-0.11
TPSA31.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 5-0.11
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The IUPAC name of methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium (CID 69303143) is methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium.
What is the SMILES notation for methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The canonical SMILES for methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium is C=[N+]=C1C=CC(=O)C=C1.
What is the InChIKey of methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The InChIKey is MJZZRMBXMZMUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6NO/c1-8-6-2-4-7(9)5-3-6/h2-5H,1H2/q+1.
What are the key properties of methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium has a molecular weight of 120.13 g/mol, XLogP of -0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-(4-oxocyclohexa-2,5-dien-1-ylidene)azanium is sourced from PubChem (CID 69303143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).