(1,3-dimethylimidazol-1-ium-2-yl) formate

C6H9N2O2+ — CID 91301055

IUPAC(1,3-dimethylimidazol-1-ium-2-yl) formate
SMILESCn1cc[n+](C)c1OC=O
InChIInChI=1S/C6H9N2O2/c1-7-3-4-8(2)6(7)10-5-9/h3-5H,1-2H3/q+1
InChIKeyPXNJDLBSGBIDJX-UHFFFAOYSA-N
MW141.15 g/mol
LogP-0.62
Rot. Bonds2

About (1,3-dimethylimidazol-1-ium-2-yl) formate

(1,3-dimethylimidazol-1-ium-2-yl) formate (PubChem CID 91301055) has the molecular formula C6H9N2O2+ and a molecular weight of 141.15 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl) formate.

Molecular Properties

Compound Name(1,3-dimethylimidazol-1-ium-2-yl) formate
PubChem CID91301055
Molecular FormulaC6H9N2O2+
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name(1,3-dimethylimidazol-1-ium-2-yl) formate
SMILESCn1cc[n+](C)c1OC=O
InChIInChI=1S/C6H9N2O2/c1-7-3-4-8(2)6(7)10-5-9/h3-5H,1-2H3/q+1
InChIKeyPXNJDLBSGBIDJX-UHFFFAOYSA-N
XLogP-0.62
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl) formate?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl) formate (CID 91301055) is (1,3-dimethylimidazol-1-ium-2-yl) formate.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl) formate?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl) formate is Cn1cc[n+](C)c1OC=O.
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl) formate?
The InChIKey is PXNJDLBSGBIDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2O2/c1-7-3-4-8(2)6(7)10-5-9/h3-5H,1-2H3/q+1.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl) formate?
(1,3-dimethylimidazol-1-ium-2-yl) formate has a molecular weight of 141.15 g/mol, XLogP of -0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl) formate is sourced from PubChem (CID 91301055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).