5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid

C8H12N2O3 — CID 172824911

IUPAC5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(CO)[nH]1
InChIInChI=1S/C8H12N2O3/c1-2-3-6-9-5(4-11)7(10-6)8(12)13/h11H,2-4H2,1H3,(H,9,10)(H,12,13)
InChIKeyUSOFESHTKADPID-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.55
Rot. Bonds4

About 5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid

5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid (PubChem CID 172824911) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid
PubChem CID172824911
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(CO)[nH]1
InChIInChI=1S/C8H12N2O3/c1-2-3-6-9-5(4-11)7(10-6)8(12)13/h11H,2-4H2,1H3,(H,9,10)(H,12,13)
InChIKeyUSOFESHTKADPID-UHFFFAOYSA-N
XLogP0.55
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid (CID 172824911) is 5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid is CCCc1nc(C(=O)O)c(CO)[nH]1.
What is the InChIKey of 5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid?
The InChIKey is USOFESHTKADPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-3-6-9-5(4-11)7(10-6)8(12)13/h11H,2-4H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid?
5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 172824911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).