3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid

C9H10N2O4 — CID 165355095

IUPAC3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid
SMILESCCOC(=O)n1cncc1C=CC(=O)O
InChIInChI=1S/C9H10N2O4/c1-2-15-9(14)11-6-10-5-7(11)3-4-8(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeyZSEPBMJIMIXCIT-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.99
Rot. Bonds3

About 3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid

3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid (PubChem CID 165355095) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid
PubChem CID165355095
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid
SMILESCCOC(=O)n1cncc1C=CC(=O)O
InChIInChI=1S/C9H10N2O4/c1-2-15-9(14)11-6-10-5-7(11)3-4-8(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeyZSEPBMJIMIXCIT-UHFFFAOYSA-N
XLogP0.99
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid (CID 165355095) is 3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid is CCOC(=O)n1cncc1C=CC(=O)O.
What is the InChIKey of 3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid?
The InChIKey is ZSEPBMJIMIXCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-2-15-9(14)11-6-10-5-7(11)3-4-8(12)13/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of 3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid?
3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid has a molecular weight of 210.19 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 165355095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).