(4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide

C8H12N2O2 — CID 163692981

IUPAC(4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide
SMILESC/[N+]([O-])=C1\C=CC([NH+](C)[O-])=CC1
InChIInChI=1S/C8H12N2O2/c1-9(11)7-3-5-8(6-4-7)10(2)12/h3-5,9H,6H2,1-2H3/b10-8-
InChIKeyJUNMLHLPDZHUNC-NTMALXAHSA-N
MW168.20 g/mol
LogP-0.58
Rot. Bonds1

About (4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide

(4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide (PubChem CID 163692981) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide.

Molecular Properties

Compound Name(4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide
PubChem CID163692981
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide
SMILESC/[N+]([O-])=C1\C=CC([NH+](C)[O-])=CC1
InChIInChI=1S/C8H12N2O2/c1-9(11)7-3-5-8(6-4-7)10(2)12/h3-5,9H,6H2,1-2H3/b10-8-
InChIKeyJUNMLHLPDZHUNC-NTMALXAHSA-N
XLogP-0.58
TPSA53.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide?
The IUPAC name of (4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide (CID 163692981) is (4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide.
What is the SMILES notation for (4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide?
The canonical SMILES for (4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide is C/[N+]([O-])=C1\C=CC([NH+](C)[O-])=CC1.
What is the InChIKey of (4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide?
The InChIKey is JUNMLHLPDZHUNC-NTMALXAHSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-9(11)7-3-5-8(6-4-7)10(2)12/h3-5,9H,6H2,1-2H3/b10-8-.
What are the key properties of (4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide?
(4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide has a molecular weight of 168.20 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-methyl-4-[methyl(oxido)azaniumylidene]cyclohexa-1,5-dien-1-amine oxide is sourced from PubChem (CID 163692981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).