2-[3-(1H-imidazol-5-yl)propoxy]acetic acid

C8H12N2O3 — CID 19766311

IUPAC2-[3-(1H-imidazol-5-yl)propoxy]acetic acid
SMILESO=C(O)COCCCc1cnc[nH]1
InChIInChI=1S/C8H12N2O3/c11-8(12)5-13-3-1-2-7-4-9-6-10-7/h4,6H,1-3,5H2,(H,9,10)(H,11,12)
InChIKeyKJEKJZADOCVZEV-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.44
Rot. Bonds6

About 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid

2-[3-(1H-imidazol-5-yl)propoxy]acetic acid (PubChem CID 19766311) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-yl)propoxy]acetic acid
PubChem CID19766311
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-[3-(1H-imidazol-5-yl)propoxy]acetic acid
SMILESO=C(O)COCCCc1cnc[nH]1
InChIInChI=1S/C8H12N2O3/c11-8(12)5-13-3-1-2-7-4-9-6-10-7/h4,6H,1-3,5H2,(H,9,10)(H,11,12)
InChIKeyKJEKJZADOCVZEV-UHFFFAOYSA-N
XLogP0.44
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid?
The IUPAC name of 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid (CID 19766311) is 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid.
What is the SMILES notation for 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid?
The canonical SMILES for 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid is O=C(O)COCCCc1cnc[nH]1.
What is the InChIKey of 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid?
The InChIKey is KJEKJZADOCVZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c11-8(12)5-13-3-1-2-7-4-9-6-10-7/h4,6H,1-3,5H2,(H,9,10)(H,11,12).
What are the key properties of 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid?
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid has a molecular weight of 184.19 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid is sourced from PubChem (CID 19766311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).