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

C11H19N2P — CID 91430015

IUPAC2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane
SMILESCC.C[N+]1=CP(C)C2=CCCC=C2[N-]1
InChIInChI=1S/C9H13N2P.C2H6/c1-11-7-12(2)9-6-4-3-5-8(9)10-11;1-2/h5-7H,3-4H2,1-2H3;1-2H3
InChIKeyHOMXKKFRVQIHCK-UHFFFAOYSA-N
MW210.26 g/mol
LogP3.66
Rot. Bonds

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

2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane (PubChem CID 91430015) has the molecular formula C11H19N2P and a molecular weight of 210.26 g/mol. Its IUPAC name is 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane.

Molecular Properties

Compound Name2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane
PubChem CID91430015
Molecular FormulaC11H19N2P
Molecular Weight210.26 g/mol
Exact Mass210.13
IUPAC Name2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane
SMILESCC.C[N+]1=CP(C)C2=CCCC=C2[N-]1
InChIInChI=1S/C9H13N2P.C2H6/c1-11-7-12(2)9-6-4-3-5-8(9)10-11;1-2/h5-7H,3-4H2,1-2H3;1-2H3
InChIKeyHOMXKKFRVQIHCK-UHFFFAOYSA-N
XLogP3.66
TPSA17.11 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 53.66
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'}

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Related Compounds

(6-Dimethylphosphanylcyclohexa-1,5-dien-1-yl)-[methyl(methylidene)azaniumyl]azanide;ethane
CID 90966068
(6-Dimethylphosphanylcyclohexa-1,5-dien-1-yl)-[methyl(methylidene)azaniumyl]azanide
CID 90966069
2,4-Dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide
CID 91430016

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane?
The IUPAC name of 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane (CID 91430015) is 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane.
What is the SMILES notation for 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane?
The canonical SMILES for 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane is CC.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;ethane?
The InChIKey is HOMXKKFRVQIHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2P.C2H6/c1-11-7-12(2)9-6-4-3-5-8(9)10-11;1-2/h5-7H,3-4H2,1-2H3;1-2H3.
What are the key properties of 2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane?
2,4-dimethyl-6,7-dihydro-1,2,4-benzodiazaphosphinin-2-ium-1-ide;ethane has a molecular weight of 210.26 g/mol, XLogP of 3.66, 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;ethane is sourced from PubChem (CID 91430015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).