3-methyl-1H-imidazol-3-ium;oxalic acid;chloride

C6H9ClN2O4 — CID 175511811

IUPAC3-methyl-1H-imidazol-3-ium;oxalic acid;chloride
SMILESC[n+]1cc[nH]c1.O=C(O)C(=O)O.[Cl-]
InChIInChI=1S/C4H6N2.C2H2O4.ClH/c1-6-3-2-5-4-6;3-1(4)2(5)6;/h2-4H,1H3;(H,3,4)(H,5,6);1H
InChIKeyLHEIGICAURMPPB-UHFFFAOYSA-N
MW208.60 g/mol
LogP-4.00
Rot. Bonds

About 3-methyl-1H-imidazol-3-ium;oxalic acid;chloride

3-methyl-1H-imidazol-3-ium;oxalic acid;chloride (PubChem CID 175511811) has the molecular formula C6H9ClN2O4 and a molecular weight of 208.60 g/mol. Its IUPAC name is 3-methyl-1H-imidazol-3-ium;oxalic acid;chloride.

Molecular Properties

Compound Name3-methyl-1H-imidazol-3-ium;oxalic acid;chloride
PubChem CID175511811
Molecular FormulaC6H9ClN2O4
Molecular Weight208.60 g/mol
Exact Mass208.03
IUPAC Name3-methyl-1H-imidazol-3-ium;oxalic acid;chloride
SMILESC[n+]1cc[nH]c1.O=C(O)C(=O)O.[Cl-]
InChIInChI=1S/C4H6N2.C2H2O4.ClH/c1-6-3-2-5-4-6;3-1(4)2(5)6;/h2-4H,1H3;(H,3,4)(H,5,6);1H
InChIKeyLHEIGICAURMPPB-UHFFFAOYSA-N
XLogP-4.00
TPSA94.27 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 5-4.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-imidazol-3-ium;oxalic acid;chloride?
The IUPAC name of 3-methyl-1H-imidazol-3-ium;oxalic acid;chloride (CID 175511811) is 3-methyl-1H-imidazol-3-ium;oxalic acid;chloride.
What is the SMILES notation for 3-methyl-1H-imidazol-3-ium;oxalic acid;chloride?
The canonical SMILES for 3-methyl-1H-imidazol-3-ium;oxalic acid;chloride is C[n+]1cc[nH]c1.O=C(O)C(=O)O.[Cl-].
What is the InChIKey of 3-methyl-1H-imidazol-3-ium;oxalic acid;chloride?
The InChIKey is LHEIGICAURMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C2H2O4.ClH/c1-6-3-2-5-4-6;3-1(4)2(5)6;/h2-4H,1H3;(H,3,4)(H,5,6);1H.
What are the key properties of 3-methyl-1H-imidazol-3-ium;oxalic acid;chloride?
3-methyl-1H-imidazol-3-ium;oxalic acid;chloride has a molecular weight of 208.60 g/mol, XLogP of -4.00, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-imidazol-3-ium;oxalic acid;chloride is sourced from PubChem (CID 175511811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).