2-chloro-1,3-dimethylimidazol-1-ium chloride

C5H8Cl2N2 — CID 11126651

IUPAC2-chloro-1,3-dimethylimidazol-1-ium chloride
SMILESCn1cc[n+](C)c1Cl.[Cl-]
InChIInChI=1S/C5H8ClN2.ClH/c1-7-3-4-8(2)5(7)6;/h3-4H,1-2H3;1H/q+1;/p-1
InChIKeyPTDNHYVEBIHJBK-UHFFFAOYSA-M
MW167.04 g/mol
LogP-2.49
Rot. Bonds

About 2-chloro-1,3-dimethylimidazol-1-ium chloride

2-chloro-1,3-dimethylimidazol-1-ium chloride (PubChem CID 11126651) has the molecular formula C5H8Cl2N2 and a molecular weight of 167.04 g/mol. Its IUPAC name is 2-chloro-1,3-dimethylimidazol-1-ium chloride.

Molecular Properties

Compound Name2-chloro-1,3-dimethylimidazol-1-ium chloride
PubChem CID11126651
Molecular FormulaC5H8Cl2N2
Molecular Weight167.04 g/mol
Exact Mass166.01
IUPAC Name2-chloro-1,3-dimethylimidazol-1-ium chloride
SMILESCn1cc[n+](C)c1Cl.[Cl-]
InChIInChI=1S/C5H8ClN2.ClH/c1-7-3-4-8(2)5(7)6;/h3-4H,1-2H3;1H/q+1;/p-1
InChIKeyPTDNHYVEBIHJBK-UHFFFAOYSA-M
XLogP-2.49
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.04
LogP ≤ 5-2.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dimethylimidazol-1-ium chloride?
The IUPAC name of 2-chloro-1,3-dimethylimidazol-1-ium chloride (CID 11126651) is 2-chloro-1,3-dimethylimidazol-1-ium chloride.
What is the SMILES notation for 2-chloro-1,3-dimethylimidazol-1-ium chloride?
The canonical SMILES for 2-chloro-1,3-dimethylimidazol-1-ium chloride is Cn1cc[n+](C)c1Cl.[Cl-].
What is the InChIKey of 2-chloro-1,3-dimethylimidazol-1-ium chloride?
The InChIKey is PTDNHYVEBIHJBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8ClN2.ClH/c1-7-3-4-8(2)5(7)6;/h3-4H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-chloro-1,3-dimethylimidazol-1-ium chloride?
2-chloro-1,3-dimethylimidazol-1-ium chloride has a molecular weight of 167.04 g/mol, XLogP of -2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dimethylimidazol-1-ium chloride is sourced from PubChem (CID 11126651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).