methyl 1H-imidazole-5-carboxylate

C5H6N2O2 — CID 565661

IUPACmethyl 1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc[nH]1
InChIInChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-3H,1H3,(H,6,7)
InChIKeyDVLGIQNHKLWSRU-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.20
Rot. Bonds1

About methyl 1H-imidazole-5-carboxylate

methyl 1H-imidazole-5-carboxylate (PubChem CID 565661) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is methyl 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1H-imidazole-5-carboxylate
PubChem CID565661
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Namemethyl 1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc[nH]1
InChIInChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-3H,1H3,(H,6,7)
InChIKeyDVLGIQNHKLWSRU-UHFFFAOYSA-N
XLogP0.20
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1H-imidazole-5-carboxylate?
The IUPAC name of methyl 1H-imidazole-5-carboxylate (CID 565661) is methyl 1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 1H-imidazole-5-carboxylate is COC(=O)c1cnc[nH]1.
What is the InChIKey of methyl 1H-imidazole-5-carboxylate?
The InChIKey is DVLGIQNHKLWSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-3H,1H3,(H,6,7).
What are the key properties of methyl 1H-imidazole-5-carboxylate?
methyl 1H-imidazole-5-carboxylate has a molecular weight of 126.11 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1H-imidazole-5-carboxylate is sourced from PubChem (CID 565661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).