3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride

C8H11ClN2O4 — CID 146108130

IUPAC3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride
SMILESCOC(=O)Cn1cnc(C)c1C(=O)O.Cl
InChIInChI=1S/C8H10N2O4.ClH/c1-5-7(8(12)13)10(4-9-5)3-6(11)14-2;/h4H,3H2,1-2H3,(H,12,13);1H
InChIKeyMLWWDPYKDYXLQK-UHFFFAOYSA-N
MW234.64 g/mol
LogP0.48
Rot. Bonds3

About 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride

3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride (PubChem CID 146108130) has the molecular formula C8H11ClN2O4 and a molecular weight of 234.64 g/mol. Its IUPAC name is 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride
PubChem CID146108130
Molecular FormulaC8H11ClN2O4
Molecular Weight234.64 g/mol
Exact Mass234.04
IUPAC Name3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride
SMILESCOC(=O)Cn1cnc(C)c1C(=O)O.Cl
InChIInChI=1S/C8H10N2O4.ClH/c1-5-7(8(12)13)10(4-9-5)3-6(11)14-2;/h4H,3H2,1-2H3,(H,12,13);1H
InChIKeyMLWWDPYKDYXLQK-UHFFFAOYSA-N
XLogP0.48
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-1H-imidazole-4,5-dicarboxylic Acid
CID 152258
1-(2-Hydroxyethyl)imidazole-4,5-dicarboxylic acid
CID 3006669
1,4-Dimethyl-1H-imidazole-5-carboxylic acid
CID 12685485
1-Ethylimidazole-4,5-dicarboxylic acid
CID 135172
Dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate
CID 3006668
Dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate
CID 3006676
Dimethyl 1-methyl-1H-imidazole-4,5-dicarboxylate
CID 597451
5H,6H,8H-imidazo(4,3-c)(1,4)oxazine-1-carboxylic acid
CID 82413449
5-formyl-1-methyl-1H-imidazole-4-carboxylic acid
CID 82416717
methyl 5-formyl-1-methyl-1H-imidazole-4-carboxylate
CID 131481226
potassium 1,4-dimethyl-1H-imidazole-5-carboxylate
CID 137935374
2-formyl-5H,6H,8H-imidazo[2,1-c][1,4]oxazine-3-carboxylic acid hydrochloride
CID 154747069

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride (CID 146108130) is 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride is COC(=O)Cn1cnc(C)c1C(=O)O.Cl.
What is the InChIKey of 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride?
The InChIKey is MLWWDPYKDYXLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4.ClH/c1-5-7(8(12)13)10(4-9-5)3-6(11)14-2;/h4H,3H2,1-2H3,(H,12,13);1H.
What are the key properties of 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride?
3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride has a molecular weight of 234.64 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 146108130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).