3-imidazol-1-ylpropanoate

C6H7N2O2- — CID 6984337

IUPAC3-imidazol-1-ylpropanoate
SMILESO=C([O-])CCn1ccnc1
InChIInChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)/p-1
InChIKeyVSFNAZLYGOOSEY-UHFFFAOYSA-M
MW139.13 g/mol
LogP-0.98
Rot. Bonds3

About 3-imidazol-1-ylpropanoate

3-imidazol-1-ylpropanoate (PubChem CID 6984337) has the molecular formula C6H7N2O2- and a molecular weight of 139.13 g/mol. Its IUPAC name is 3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Name3-imidazol-1-ylpropanoate
PubChem CID6984337
Molecular FormulaC6H7N2O2-
Molecular Weight139.13 g/mol
Exact Mass139.05
IUPAC Name3-imidazol-1-ylpropanoate
SMILESO=C([O-])CCn1ccnc1
InChIInChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)/p-1
InChIKeyVSFNAZLYGOOSEY-UHFFFAOYSA-M
XLogP-0.98
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropanoate?
The IUPAC name of 3-imidazol-1-ylpropanoate (CID 6984337) is 3-imidazol-1-ylpropanoate.
What is the SMILES notation for 3-imidazol-1-ylpropanoate?
The canonical SMILES for 3-imidazol-1-ylpropanoate is O=C([O-])CCn1ccnc1.
What is the InChIKey of 3-imidazol-1-ylpropanoate?
The InChIKey is VSFNAZLYGOOSEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)/p-1.
What are the key properties of 3-imidazol-1-ylpropanoate?
3-imidazol-1-ylpropanoate has a molecular weight of 139.13 g/mol, XLogP of -0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropanoate is sourced from PubChem (CID 6984337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).