2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid

C9H14N2O2 — CID 130509294

IUPAC2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid
SMILESCCn1cnc(C(C)(C)C(=O)O)c1
InChIInChI=1S/C9H14N2O2/c1-4-11-5-7(10-6-11)9(2,3)8(12)13/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeySTYBIBCXGMVBKM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.27
Rot. Bonds3

About 2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid

2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid (PubChem CID 130509294) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid
PubChem CID130509294
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid
SMILESCCn1cnc(C(C)(C)C(=O)O)c1
InChIInChI=1S/C9H14N2O2/c1-4-11-5-7(10-6-11)9(2,3)8(12)13/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeySTYBIBCXGMVBKM-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid (CID 130509294) is 2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid is CCn1cnc(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid?
The InChIKey is STYBIBCXGMVBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-11-5-7(10-6-11)9(2,3)8(12)13/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid?
2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 130509294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).