5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid

C8H12N2O3 — CID 117193275

IUPAC5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid
SMILESCC(C)n1c(CO)cnc1C(=O)O
InChIInChI=1S/C8H12N2O3/c1-5(2)10-6(4-11)3-9-7(10)8(12)13/h3,5,11H,4H2,1-2H3,(H,12,13)
InChIKeyPPQANRDHXNLARB-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds3

About 5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid

5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid (PubChem CID 117193275) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid
PubChem CID117193275
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid
SMILESCC(C)n1c(CO)cnc1C(=O)O
InChIInChI=1S/C8H12N2O3/c1-5(2)10-6(4-11)3-9-7(10)8(12)13/h3,5,11H,4H2,1-2H3,(H,12,13)
InChIKeyPPQANRDHXNLARB-UHFFFAOYSA-N
XLogP0.65
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193213
5-(hydroxymethyl)-1-methylimidazole-2-carboxylic acid
CID 117192886
5-[(cyclopropylamino)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193191
5-[(3-hydroxyphenoxy)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193242
5-(aminomethyl)-1-ethylimidazole-2-carboxylic acid
CID 117193196
2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid
CID 84659028
6-bromo-1-propan-2-ylimidazo[4,5-c]pyridine-2-carboxylic acid
CID 90177551
[2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate
CID 71105168
(7-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)methanol
CID 170928388
N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide
CID 66150443
5-[(cyclopropylamino)methyl]-1-methylimidazole-2-carboxylic acid
CID 117192841
2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-ylmethanol
CID 165470556

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid?
The IUPAC name of 5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid (CID 117193275) is 5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid is CC(C)n1c(CO)cnc1C(=O)O.
What is the InChIKey of 5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid?
The InChIKey is PPQANRDHXNLARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(2)10-6(4-11)3-9-7(10)8(12)13/h3,5,11H,4H2,1-2H3,(H,12,13).
What are the key properties of 5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid?
5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid is sourced from PubChem (CID 117193275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).