3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride

C7H11ClN2 — CID 66667431

IUPAC3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride
SMILESC=CCc1[nH]cc[n+]1C.[Cl-]
InChIInChI=1S/C7H10N2.ClH/c1-3-4-7-8-5-6-9(7)2;/h3,5-6H,1,4H2,2H3;1H
InChIKeyMVMGNYWPYUUGKT-UHFFFAOYSA-N
MW158.63 g/mol
LogP-2.43
Rot. Bonds2

About 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride

3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride (PubChem CID 66667431) has the molecular formula C7H11ClN2 and a molecular weight of 158.63 g/mol. Its IUPAC name is 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride
PubChem CID66667431
Molecular FormulaC7H11ClN2
Molecular Weight158.63 g/mol
Exact Mass158.06
IUPAC Name3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride
SMILESC=CCc1[nH]cc[n+]1C.[Cl-]
InChIInChI=1S/C7H10N2.ClH/c1-3-4-7-8-5-6-9(7)2;/h3,5-6H,1,4H2,2H3;1H
InChIKeyMVMGNYWPYUUGKT-UHFFFAOYSA-N
XLogP-2.43
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 5-2.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride?
The IUPAC name of 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride (CID 66667431) is 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride.
What is the SMILES notation for 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride?
The canonical SMILES for 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride is C=CCc1[nH]cc[n+]1C.[Cl-].
What is the InChIKey of 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride?
The InChIKey is MVMGNYWPYUUGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.ClH/c1-3-4-7-8-5-6-9(7)2;/h3,5-6H,1,4H2,2H3;1H.
What are the key properties of 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride?
3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride has a molecular weight of 158.63 g/mol, XLogP of -2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium chloride is sourced from PubChem (CID 66667431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).