2-(1-methylimidazol-4-yl)acetate

C6H7N2O2- — CID 21283465

IUPAC2-(1-methylimidazol-4-yl)acetate
SMILESCn1cnc(CC(=O)[O-])c1
InChIInChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)/p-1
InChIKeyZHCKPJGJQOPTLB-UHFFFAOYSA-M
MW139.13 g/mol
LogP-1.29
Rot. Bonds2

About 2-(1-methylimidazol-4-yl)acetate

2-(1-methylimidazol-4-yl)acetate (PubChem CID 21283465) has the molecular formula C6H7N2O2- and a molecular weight of 139.13 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)acetate.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)acetate
PubChem CID21283465
Molecular FormulaC6H7N2O2-
Molecular Weight139.13 g/mol
Exact Mass139.05
IUPAC Name2-(1-methylimidazol-4-yl)acetate
SMILESCn1cnc(CC(=O)[O-])c1
InChIInChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)/p-1
InChIKeyZHCKPJGJQOPTLB-UHFFFAOYSA-M
XLogP-1.29
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)acetate?
The IUPAC name of 2-(1-methylimidazol-4-yl)acetate (CID 21283465) is 2-(1-methylimidazol-4-yl)acetate.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)acetate?
The canonical SMILES for 2-(1-methylimidazol-4-yl)acetate is Cn1cnc(CC(=O)[O-])c1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)acetate?
The InChIKey is ZHCKPJGJQOPTLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)/p-1.
What are the key properties of 2-(1-methylimidazol-4-yl)acetate?
2-(1-methylimidazol-4-yl)acetate has a molecular weight of 139.13 g/mol, XLogP of -1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)acetate is sourced from PubChem (CID 21283465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).