4,5-dihydroimidazole-1-carboxylate

C4H5N2O2- — CID 20554060

IUPAC4,5-dihydroimidazole-1-carboxylate
SMILESO=C([O-])N1C=NCC1
InChIInChI=1S/C4H6N2O2/c7-4(8)6-2-1-5-3-6/h3H,1-2H2,(H,7,8)/p-1
InChIKeyRKZIPFOHRUCGGS-UHFFFAOYSA-M
MW113.10 g/mol
LogP-1.33
Rot. Bonds

About 4,5-dihydroimidazole-1-carboxylate

4,5-dihydroimidazole-1-carboxylate (PubChem CID 20554060) has the molecular formula C4H5N2O2- and a molecular weight of 113.10 g/mol. Its IUPAC name is 4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Name4,5-dihydroimidazole-1-carboxylate
PubChem CID20554060
Molecular FormulaC4H5N2O2-
Molecular Weight113.10 g/mol
Exact Mass113.04
IUPAC Name4,5-dihydroimidazole-1-carboxylate
SMILESO=C([O-])N1C=NCC1
InChIInChI=1S/C4H6N2O2/c7-4(8)6-2-1-5-3-6/h3H,1-2H2,(H,7,8)/p-1
InChIKeyRKZIPFOHRUCGGS-UHFFFAOYSA-M
XLogP-1.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.10
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of 4,5-dihydroimidazole-1-carboxylate (CID 20554060) is 4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for 4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for 4,5-dihydroimidazole-1-carboxylate is O=C([O-])N1C=NCC1.
What is the InChIKey of 4,5-dihydroimidazole-1-carboxylate?
The InChIKey is RKZIPFOHRUCGGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6N2O2/c7-4(8)6-2-1-5-3-6/h3H,1-2H2,(H,7,8)/p-1.
What are the key properties of 4,5-dihydroimidazole-1-carboxylate?
4,5-dihydroimidazole-1-carboxylate has a molecular weight of 113.10 g/mol, XLogP of -1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 20554060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).