propan-2-yl 3-methylimidazol-3-ium-1-carboxylate

C8H13N2O2+ — CID 45089010

IUPACpropan-2-yl 3-methylimidazol-3-ium-1-carboxylate
SMILESCC(C)OC(=O)n1cc[n+](C)c1
InChIInChI=1S/C8H13N2O2/c1-7(2)12-8(11)10-5-4-9(3)6-10/h4-7H,1-3H3/q+1
InChIKeyWYCRNUPRTVFEGE-UHFFFAOYSA-N
MW169.20 g/mol
LogP0.71
Rot. Bonds1

About propan-2-yl 3-methylimidazol-3-ium-1-carboxylate

propan-2-yl 3-methylimidazol-3-ium-1-carboxylate (PubChem CID 45089010) has the molecular formula C8H13N2O2+ and a molecular weight of 169.20 g/mol. Its IUPAC name is propan-2-yl 3-methylimidazol-3-ium-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-methylimidazol-3-ium-1-carboxylate
PubChem CID45089010
Molecular FormulaC8H13N2O2+
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Namepropan-2-yl 3-methylimidazol-3-ium-1-carboxylate
SMILESCC(C)OC(=O)n1cc[n+](C)c1
InChIInChI=1S/C8H13N2O2/c1-7(2)12-8(11)10-5-4-9(3)6-10/h4-7H,1-3H3/q+1
InChIKeyWYCRNUPRTVFEGE-UHFFFAOYSA-N
XLogP0.71
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propan-2-yl 3-methylimidazol-3-ium-1-carboxylate?
The IUPAC name of propan-2-yl 3-methylimidazol-3-ium-1-carboxylate (CID 45089010) is propan-2-yl 3-methylimidazol-3-ium-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-methylimidazol-3-ium-1-carboxylate?
The canonical SMILES for propan-2-yl 3-methylimidazol-3-ium-1-carboxylate is CC(C)OC(=O)n1cc[n+](C)c1.
What is the InChIKey of propan-2-yl 3-methylimidazol-3-ium-1-carboxylate?
The InChIKey is WYCRNUPRTVFEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O2/c1-7(2)12-8(11)10-5-4-9(3)6-10/h4-7H,1-3H3/q+1.
What are the key properties of propan-2-yl 3-methylimidazol-3-ium-1-carboxylate?
propan-2-yl 3-methylimidazol-3-ium-1-carboxylate has a molecular weight of 169.20 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methylimidazol-3-ium-1-carboxylate is sourced from PubChem (CID 45089010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).