2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid

C13H14N2O2 — CID 115037733

IUPAC2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid
SMILESCCn1cncc1-c1ccccc1CC(=O)O
InChIInChI=1S/C13H14N2O2/c1-2-15-9-14-8-12(15)11-6-4-3-5-10(11)7-13(16)17/h3-6,8-9H,2,7H2,1H3,(H,16,17)
InChIKeyJNHVOXOZUPWKIY-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.20
Rot. Bonds4

About 2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid

2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid (PubChem CID 115037733) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid
PubChem CID115037733
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid
SMILESCCn1cncc1-c1ccccc1CC(=O)O
InChIInChI=1S/C13H14N2O2/c1-2-15-9-14-8-12(15)11-6-4-3-5-10(11)7-13(16)17/h3-6,8-9H,2,7H2,1H3,(H,16,17)
InChIKeyJNHVOXOZUPWKIY-UHFFFAOYSA-N
XLogP2.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid (CID 115037733) is 2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid is CCn1cncc1-c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid?
The InChIKey is JNHVOXOZUPWKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-15-9-14-8-12(15)11-6-4-3-5-10(11)7-13(16)17/h3-6,8-9H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid?
2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid has a molecular weight of 230.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethylimidazol-4-yl)phenyl]acetic acid is sourced from PubChem (CID 115037733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).