dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium

C11H17N2O2+ — CID 12613883

IUPACdimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium
SMILESCC1=CC(C)([N+](=O)[O-])C=C(C)C1=[N+](C)C
InChIInChI=1S/C11H17N2O2/c1-8-6-11(3,13(14)15)7-9(2)10(8)12(4)5/h6-7H,1-5H3/q+1
InChIKeyVDTMMZMKRMLRCG-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.64
Rot. Bonds1

About dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium

dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium (PubChem CID 12613883) has the molecular formula C11H17N2O2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium.

Molecular Properties

Compound Namedimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium
PubChem CID12613883
Molecular FormulaC11H17N2O2+
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Namedimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium
SMILESCC1=CC(C)([N+](=O)[O-])C=C(C)C1=[N+](C)C
InChIInChI=1S/C11H17N2O2/c1-8-6-11(3,13(14)15)7-9(2)10(8)12(4)5/h6-7H,1-5H3/q+1
InChIKeyVDTMMZMKRMLRCG-UHFFFAOYSA-N
XLogP1.64
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium?
The IUPAC name of dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium (CID 12613883) is dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium.
What is the SMILES notation for dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium?
The canonical SMILES for dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium is CC1=CC(C)([N+](=O)[O-])C=C(C)C1=[N+](C)C.
What is the InChIKey of dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium?
The InChIKey is VDTMMZMKRMLRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O2/c1-8-6-11(3,13(14)15)7-9(2)10(8)12(4)5/h6-7H,1-5H3/q+1.
What are the key properties of dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium?
dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium has a molecular weight of 209.27 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium is sourced from PubChem (CID 12613883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).