5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid

C6H8N2O3 — CID 117192886

IUPAC5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid
SMILESCn1c(CO)cnc1C(=O)O
InChIInChI=1S/C6H8N2O3/c1-8-4(3-9)2-7-5(8)6(10)11/h2,9H,3H2,1H3,(H,10,11)
InChIKeyDFOVBEDGVTWTGU-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.39
Rot. Bonds2

About 5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid

5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid (PubChem CID 117192886) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid
PubChem CID117192886
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid
SMILESCn1c(CO)cnc1C(=O)O
InChIInChI=1S/C6H8N2O3/c1-8-4(3-9)2-7-5(8)6(10)11/h2,9H,3H2,1H3,(H,10,11)
InChIKeyDFOVBEDGVTWTGU-UHFFFAOYSA-N
XLogP-0.39
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193275
5-[(cyclopropylamino)methyl]-1-methylimidazole-2-carboxylic acid
CID 117192841
(2-chloro-3-methylimidazol-4-yl)methanol
CID 59589424
(2-amino-3-methylimidazol-4-yl)methanol
CID 53411272
5-(aminomethyl)-1-ethylimidazole-2-carboxylic acid
CID 117193196
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
2-(hydroxymethyl)-3-methylimidazole-4-carboxylic acid
CID 117188464
1-(azetidin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 66150442
5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193213
N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide
CID 66150443
3-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-1,3-oxazolidin-2-one
CID 66150041
2-ethyl-3-methylimidazole-4-carboxylic acid
CID 82375320

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid?
The IUPAC name of 5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid (CID 117192886) is 5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid is Cn1c(CO)cnc1C(=O)O.
What is the InChIKey of 5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid?
The InChIKey is DFOVBEDGVTWTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-8-4(3-9)2-7-5(8)6(10)11/h2,9H,3H2,1H3,(H,10,11).
What are the key properties of 5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid?
5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid is sourced from PubChem (CID 117192886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).