2-(4-formylimidazol-1-yl)butanoic acid

C8H10N2O3 — CID 87566487

IUPAC2-(4-formylimidazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cnc(C=O)c1
InChIInChI=1S/C8H10N2O3/c1-2-7(8(12)13)10-3-6(4-11)9-5-10/h3-5,7H,2H2,1H3,(H,12,13)
InChIKeyUHJLBEYCSXZZRH-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.73
Rot. Bonds4

About 2-(4-formylimidazol-1-yl)butanoic acid

2-(4-formylimidazol-1-yl)butanoic acid (PubChem CID 87566487) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-(4-formylimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-formylimidazol-1-yl)butanoic acid
PubChem CID87566487
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name2-(4-formylimidazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cnc(C=O)c1
InChIInChI=1S/C8H10N2O3/c1-2-7(8(12)13)10-3-6(4-11)9-5-10/h3-5,7H,2H2,1H3,(H,12,13)
InChIKeyUHJLBEYCSXZZRH-UHFFFAOYSA-N
XLogP0.73
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formylimidazol-1-yl)butanoic acid?
The IUPAC name of 2-(4-formylimidazol-1-yl)butanoic acid (CID 87566487) is 2-(4-formylimidazol-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-formylimidazol-1-yl)butanoic acid?
The canonical SMILES for 2-(4-formylimidazol-1-yl)butanoic acid is CCC(C(=O)O)n1cnc(C=O)c1.
What is the InChIKey of 2-(4-formylimidazol-1-yl)butanoic acid?
The InChIKey is UHJLBEYCSXZZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-2-7(8(12)13)10-3-6(4-11)9-5-10/h3-5,7H,2H2,1H3,(H,12,13).
What are the key properties of 2-(4-formylimidazol-1-yl)butanoic acid?
2-(4-formylimidazol-1-yl)butanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylimidazol-1-yl)butanoic acid is sourced from PubChem (CID 87566487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).