3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid

C9H14N2O2 — CID 82601347

IUPAC3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid
SMILESCc1ncc(CC(C)C(=O)O)n1C
InChIInChI=1S/C9H14N2O2/c1-6(9(12)13)4-8-5-10-7(2)11(8)3/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyIRTMJDIGFSOTNE-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.99
Rot. Bonds3

About 3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid

3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid (PubChem CID 82601347) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid
PubChem CID82601347
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid
SMILESCc1ncc(CC(C)C(=O)O)n1C
InChIInChI=1S/C9H14N2O2/c1-6(9(12)13)4-8-5-10-7(2)11(8)3/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyIRTMJDIGFSOTNE-UHFFFAOYSA-N
XLogP0.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid (CID 82601347) is 3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid is Cc1ncc(CC(C)C(=O)O)n1C.
What is the InChIKey of 3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid?
The InChIKey is IRTMJDIGFSOTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6(9(12)13)4-8-5-10-7(2)11(8)3/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid?
3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid has a molecular weight of 182.22 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82601347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).