3-(3-methylimidazol-4-yl)propanoic acid

C7H10N2O2 — CID 64983044

IUPAC3-(3-methylimidazol-4-yl)propanoic acid
SMILESCn1cncc1CCC(=O)O
InChIInChI=1S/C7H10N2O2/c1-9-5-8-4-6(9)2-3-7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyJIEZRPMOTVXGNE-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.44
Rot. Bonds3

About 3-(3-methylimidazol-4-yl)propanoic acid

3-(3-methylimidazol-4-yl)propanoic acid (PubChem CID 64983044) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-(3-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methylimidazol-4-yl)propanoic acid
PubChem CID64983044
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3-(3-methylimidazol-4-yl)propanoic acid
SMILESCn1cncc1CCC(=O)O
InChIInChI=1S/C7H10N2O2/c1-9-5-8-4-6(9)2-3-7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyJIEZRPMOTVXGNE-UHFFFAOYSA-N
XLogP0.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of 3-(3-methylimidazol-4-yl)propanoic acid (CID 64983044) is 3-(3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for 3-(3-methylimidazol-4-yl)propanoic acid is Cn1cncc1CCC(=O)O.
What is the InChIKey of 3-(3-methylimidazol-4-yl)propanoic acid?
The InChIKey is JIEZRPMOTVXGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-9-5-8-4-6(9)2-3-7(10)11/h4-5H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-(3-methylimidazol-4-yl)propanoic acid?
3-(3-methylimidazol-4-yl)propanoic acid has a molecular weight of 154.17 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 64983044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).