2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid

C9H14N2O3 — CID 82398430

IUPAC2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1ccn(CC)c1=O
InChIInChI=1S/C9H14N2O3/c1-3-7(8(12)13)11-6-5-10(4-2)9(11)14/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKeyBQTMFPQAWSRCKL-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.71
Rot. Bonds4

About 2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid

2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid (PubChem CID 82398430) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid
PubChem CID82398430
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1ccn(CC)c1=O
InChIInChI=1S/C9H14N2O3/c1-3-7(8(12)13)11-6-5-10(4-2)9(11)14/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKeyBQTMFPQAWSRCKL-UHFFFAOYSA-N
XLogP0.71
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid?
The IUPAC name of 2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid (CID 82398430) is 2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid.
What is the SMILES notation for 2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid?
The canonical SMILES for 2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid is CCC(C(=O)O)n1ccn(CC)c1=O.
What is the InChIKey of 2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid?
The InChIKey is BQTMFPQAWSRCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-7(8(12)13)11-6-5-10(4-2)9(11)14/h5-7H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid?
2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid is sourced from PubChem (CID 82398430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).