methyl 4H-imidazole-4-carboxylate

C5H6N2O2 — CID 45116494

IUPACmethyl 4H-imidazole-4-carboxylate
SMILESCOC(=O)C1C=NC=N1
InChIInChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-4H,1H3
InChIKeyAIHAVWBQYOUBRZ-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.36
Rot. Bonds1

About methyl 4H-imidazole-4-carboxylate

methyl 4H-imidazole-4-carboxylate (PubChem CID 45116494) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is methyl 4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 4H-imidazole-4-carboxylate
PubChem CID45116494
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Namemethyl 4H-imidazole-4-carboxylate
SMILESCOC(=O)C1C=NC=N1
InChIInChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-4H,1H3
InChIKeyAIHAVWBQYOUBRZ-UHFFFAOYSA-N
XLogP-0.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
methyl 4-oxo-3H-pyridine-3-carboxylate
CID 70478901
methyl (4R)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 98048885
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate
CID 154339076
methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride
CID 71306688
methyl acetate;ruthenium
CID 160799101
methyl (1S,2R,5R)-2-hydroxy-5-methylcyclopentane-1-carboxylate
CID 131850108
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
methyl 1-methyl-4,5-dihydroimidazole-4-carboxylate;hydrochloride
CID 166604106
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796

Frequently Asked Questions

What is the IUPAC name of methyl 4H-imidazole-4-carboxylate?
The IUPAC name of methyl 4H-imidazole-4-carboxylate (CID 45116494) is methyl 4H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 4H-imidazole-4-carboxylate?
The canonical SMILES for methyl 4H-imidazole-4-carboxylate is COC(=O)C1C=NC=N1.
What is the InChIKey of methyl 4H-imidazole-4-carboxylate?
The InChIKey is AIHAVWBQYOUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-4H,1H3.
What are the key properties of methyl 4H-imidazole-4-carboxylate?
methyl 4H-imidazole-4-carboxylate has a molecular weight of 126.11 g/mol, XLogP of -0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4H-imidazole-4-carboxylate is sourced from PubChem (CID 45116494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).