1-methyl-1-prop-2-enylimidazol-1-ium chloride

C7H11ClN2 — CID 67135772

IUPAC1-methyl-1-prop-2-enylimidazol-1-ium chloride
SMILESC=CC[N+]1(C)C=CN=C1.[Cl-]
InChIInChI=1S/C7H11N2.ClH/c1-3-5-9(2)6-4-8-7-9;/h3-4,6-7H,1,5H2,2H3;1H/q+1;/p-1
InChIKeyCMPXAAXOHZQCIO-UHFFFAOYSA-M
MW158.63 g/mol
LogP-1.86
Rot. Bonds2

About 1-methyl-1-prop-2-enylimidazol-1-ium chloride

1-methyl-1-prop-2-enylimidazol-1-ium chloride (PubChem CID 67135772) has the molecular formula C7H11ClN2 and a molecular weight of 158.63 g/mol. Its IUPAC name is 1-methyl-1-prop-2-enylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-1-prop-2-enylimidazol-1-ium chloride
PubChem CID67135772
Molecular FormulaC7H11ClN2
Molecular Weight158.63 g/mol
Exact Mass158.06
IUPAC Name1-methyl-1-prop-2-enylimidazol-1-ium chloride
SMILESC=CC[N+]1(C)C=CN=C1.[Cl-]
InChIInChI=1S/C7H11N2.ClH/c1-3-5-9(2)6-4-8-7-9;/h3-4,6-7H,1,5H2,2H3;1H/q+1;/p-1
InChIKeyCMPXAAXOHZQCIO-UHFFFAOYSA-M
XLogP-1.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 5-1.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-prop-2-enylimidazol-1-ium chloride?
The IUPAC name of 1-methyl-1-prop-2-enylimidazol-1-ium chloride (CID 67135772) is 1-methyl-1-prop-2-enylimidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-1-prop-2-enylimidazol-1-ium chloride?
The canonical SMILES for 1-methyl-1-prop-2-enylimidazol-1-ium chloride is C=CC[N+]1(C)C=CN=C1.[Cl-].
What is the InChIKey of 1-methyl-1-prop-2-enylimidazol-1-ium chloride?
The InChIKey is CMPXAAXOHZQCIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11N2.ClH/c1-3-5-9(2)6-4-8-7-9;/h3-4,6-7H,1,5H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-prop-2-enylimidazol-1-ium chloride?
1-methyl-1-prop-2-enylimidazol-1-ium chloride has a molecular weight of 158.63 g/mol, XLogP of -1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-prop-2-enylimidazol-1-ium chloride is sourced from PubChem (CID 67135772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).