sodium 1-methanidyl-2,3-dimethylbenzene

C9H11Na — CID 173115336

IUPACsodium 1-methanidyl-2,3-dimethylbenzene
SMILES[CH2-]c1cccc(C)c1C.[Na+]
InChIInChI=1S/C9H11.Na/c1-7-5-4-6-8(2)9(7)3;/h4-6H,1H2,2-3H3;/q-1;+1
InChIKeyWQMDCWGNLMTYHD-UHFFFAOYSA-N
MW142.18 g/mol
LogP-0.51
Rot. Bonds

About sodium 1-methanidyl-2,3-dimethylbenzene

sodium 1-methanidyl-2,3-dimethylbenzene (PubChem CID 173115336) has the molecular formula C9H11Na and a molecular weight of 142.18 g/mol. Its IUPAC name is sodium 1-methanidyl-2,3-dimethylbenzene.

Molecular Properties

Compound Namesodium 1-methanidyl-2,3-dimethylbenzene
PubChem CID173115336
Molecular FormulaC9H11Na
Molecular Weight142.18 g/mol
Exact Mass142.08
IUPAC Namesodium 1-methanidyl-2,3-dimethylbenzene
SMILES[CH2-]c1cccc(C)c1C.[Na+]
InChIInChI=1S/C9H11.Na/c1-7-5-4-6-8(2)9(7)3;/h4-6H,1H2,2-3H3;/q-1;+1
InChIKeyWQMDCWGNLMTYHD-UHFFFAOYSA-N
XLogP-0.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium 1-methanidyl-2,3-dimethylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 1-methanidyl-2,3-dimethylbenzene?
The IUPAC name of sodium 1-methanidyl-2,3-dimethylbenzene (CID 173115336) is sodium 1-methanidyl-2,3-dimethylbenzene.
What is the SMILES notation for sodium 1-methanidyl-2,3-dimethylbenzene?
The canonical SMILES for sodium 1-methanidyl-2,3-dimethylbenzene is [CH2-]c1cccc(C)c1C.[Na+].
What is the InChIKey of sodium 1-methanidyl-2,3-dimethylbenzene?
The InChIKey is WQMDCWGNLMTYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11.Na/c1-7-5-4-6-8(2)9(7)3;/h4-6H,1H2,2-3H3;/q-1;+1.
What are the key properties of sodium 1-methanidyl-2,3-dimethylbenzene?
sodium 1-methanidyl-2,3-dimethylbenzene has a molecular weight of 142.18 g/mol, XLogP of -0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methanidyl-2,3-dimethylbenzene is sourced from PubChem (CID 173115336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).