1-butan-2-ylimidazole-2-carboxylic acid

C8H12N2O2 — CID 55254591

IUPAC1-butan-2-ylimidazole-2-carboxylic acid
SMILESCCC(C)n1ccnc1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-9-7(10)8(11)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyUXKUKTPAIPSEHC-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.55
Rot. Bonds3

About 1-butan-2-ylimidazole-2-carboxylic acid

1-butan-2-ylimidazole-2-carboxylic acid (PubChem CID 55254591) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-butan-2-ylimidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-ylimidazole-2-carboxylic acid
PubChem CID55254591
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-butan-2-ylimidazole-2-carboxylic acid
SMILESCCC(C)n1ccnc1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-9-7(10)8(11)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyUXKUKTPAIPSEHC-UHFFFAOYSA-N
XLogP1.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylimidazole-2-carboxylic acid?
The IUPAC name of 1-butan-2-ylimidazole-2-carboxylic acid (CID 55254591) is 1-butan-2-ylimidazole-2-carboxylic acid.
What is the SMILES notation for 1-butan-2-ylimidazole-2-carboxylic acid?
The canonical SMILES for 1-butan-2-ylimidazole-2-carboxylic acid is CCC(C)n1ccnc1C(=O)O.
What is the InChIKey of 1-butan-2-ylimidazole-2-carboxylic acid?
The InChIKey is UXKUKTPAIPSEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-9-7(10)8(11)12/h4-6H,3H2,1-2H3,(H,11,12).
What are the key properties of 1-butan-2-ylimidazole-2-carboxylic acid?
1-butan-2-ylimidazole-2-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylimidazole-2-carboxylic acid is sourced from PubChem (CID 55254591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).