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

C8H12N2O2 — CID 151800234

IUPAC2-butan-2-ylimidazole-1-carboxylic acid
SMILESCCC(C)c1nccn1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-3-6(2)7-9-4-5-10(7)8(11)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyRYLPFMFQZPIGPU-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.92
Rot. Bonds2

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

2-butan-2-ylimidazole-1-carboxylic acid (PubChem CID 151800234) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-butan-2-ylimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-ylimidazole-1-carboxylic acid
PubChem CID151800234
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-butan-2-ylimidazole-1-carboxylic acid
SMILESCCC(C)c1nccn1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-3-6(2)7-9-4-5-10(7)8(11)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyRYLPFMFQZPIGPU-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-propan-2-ylimidazole-1-carboxylate
CID 15557002
2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid
CID 67834987
methyl 2-propan-2-ylimidazole-1-carboxylate
CID 59953857
ethyl 2-amino-2-(1-propan-2-ylimidazol-2-yl)acetate
CID 83439070
3-[(1-ethylimidazol-2-yl)amino]butanoic acid
CID 62138209
5-butan-2-yl-1,3-thiazole-2-carboxylic acid
CID 142861315
2-ethyl-N,N-dimethylimidazole-1-carboxamide
CID 110459897
1-butan-2-yl-2-propan-2-ylimidazole
CID 122705380
1-(1-methylimidazol-2-yl)propane-1-thiol
CID 174522847
1-ethyl-2-methylimidazole;2,2,2-trifluoroacetic acid
CID 171928929
1-(2-ethylimidazol-1-yl)propan-1-one
CID 110459273
2-(2-carboxyethenyl)imidazole-1-carboxylic acid
CID 175601481

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylimidazole-1-carboxylic acid?
The IUPAC name of 2-butan-2-ylimidazole-1-carboxylic acid (CID 151800234) is 2-butan-2-ylimidazole-1-carboxylic acid.
What is the SMILES notation for 2-butan-2-ylimidazole-1-carboxylic acid?
The canonical SMILES for 2-butan-2-ylimidazole-1-carboxylic acid is CCC(C)c1nccn1C(=O)O.
What is the InChIKey of 2-butan-2-ylimidazole-1-carboxylic acid?
The InChIKey is RYLPFMFQZPIGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-6(2)7-9-4-5-10(7)8(11)12/h4-6H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-butan-2-ylimidazole-1-carboxylic acid?
2-butan-2-ylimidazole-1-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylimidazole-1-carboxylic acid is sourced from PubChem (CID 151800234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).