2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide

C9H13N2P — CID 91430016

IUPAC2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide
SMILESC[N+]1=CP(C)C2=CCCC=C2[N-]1
InChIInChI=1S/C9H13N2P/c1-11-7-12(2)9-6-4-3-5-8(9)10-11/h5-7H,3-4H2,1-2H3
InChIKeyUOSNPJOPDFMRBO-UHFFFAOYSA-N
MW180.19 g/mol
LogP2.63
Rot. Bonds

About 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide

2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide (PubChem CID 91430016) has the molecular formula C9H13N2P and a molecular weight of 180.19 g/mol. Its IUPAC name is 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide.

Molecular Properties

Compound Name2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide
PubChem CID91430016
Molecular FormulaC9H13N2P
Molecular Weight180.19 g/mol
Exact Mass180.08
IUPAC Name2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide
SMILESC[N+]1=CP(C)C2=CCCC=C2[N-]1
InChIInChI=1S/C9H13N2P/c1-11-7-12(2)9-6-4-3-5-8(9)10-11/h5-7H,3-4H2,1-2H3
InChIKeyUOSNPJOPDFMRBO-UHFFFAOYSA-N
XLogP2.63
TPSA17.11 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-Dimethylphosphanylcyclohexa-1,5-dien-1-yl)-[methyl(methylidene)azaniumyl]azanide;ethane
CID 90966068
2,4-Dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane
CID 91430015
(6-Dimethylphosphanylcyclohexa-1,5-dien-1-yl)-[methyl(methylidene)azaniumyl]azanide
CID 90966069

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide?
The IUPAC name of 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide (CID 91430016) is 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide.
What is the SMILES notation for 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide?
The canonical SMILES for 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide is C[N+]1=CP(C)C2=CCCC=C2[N-]1.
What is the InChIKey of 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide?
The InChIKey is UOSNPJOPDFMRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2P/c1-11-7-12(2)9-6-4-3-5-8(9)10-11/h5-7H,3-4H2,1-2H3.
What are the key properties of 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide?
2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide has a molecular weight of 180.19 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide is sourced from PubChem (CID 91430016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).