3-(1-ethenylimidazol-2-yl)prop-2-enoic acid

C8H8N2O2 — CID 70602508

IUPAC3-(1-ethenylimidazol-2-yl)prop-2-enoic acid
SMILESC=Cn1ccnc1C=CC(=O)O
InChIInChI=1S/C8H8N2O2/c1-2-10-6-5-9-7(10)3-4-8(11)12/h2-6H,1H2,(H,11,12)
InChIKeyNTUDAPPMYBHDLI-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.08
Rot. Bonds3

About 3-(1-ethenylimidazol-2-yl)prop-2-enoic acid

3-(1-ethenylimidazol-2-yl)prop-2-enoic acid (PubChem CID 70602508) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-(1-ethenylimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-ethenylimidazol-2-yl)prop-2-enoic acid
PubChem CID70602508
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name3-(1-ethenylimidazol-2-yl)prop-2-enoic acid
SMILESC=Cn1ccnc1C=CC(=O)O
InChIInChI=1S/C8H8N2O2/c1-2-10-6-5-9-7(10)3-4-8(11)12/h2-6H,1H2,(H,11,12)
InChIKeyNTUDAPPMYBHDLI-UHFFFAOYSA-N
XLogP1.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Imidazol-1-yl-oct-2-enoic acid
CID 12870464
(2E)-3-(1H-imidazol-2-yl)prop-2-enoic acid hydrochloride
CID 53230927
(2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid;hydrochloride
CID 12870485
(2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride
CID 45259312
(2Z)-3-(1H-imidazol-2-yl)prop-2-enoic acid hydrochloride
CID 53230928
(2E)-3-(1H-Imidazol-2-YL)prop-2-enoic acid
CID 18692696
3-(1H-Imidazol-2-yl)prop-2-enoic acid
CID 53403863
1-Allyl-3-methylimidazolium acetate
CID 87326298
1-Ethyl-3-methylimidazolium acrylate
CID 87377017
1-Ethyl-3-methylimidazolium hydrogen maleate
CID 129831397
1-Ethenylimidazole;prop-2-enoic acid
CID 141098745
(2Z)-3-(1H-imidazol-2-yl)prop-2-enoic acid
CID 53230707

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenylimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-ethenylimidazol-2-yl)prop-2-enoic acid (CID 70602508) is 3-(1-ethenylimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-ethenylimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-ethenylimidazol-2-yl)prop-2-enoic acid is C=Cn1ccnc1C=CC(=O)O.
What is the InChIKey of 3-(1-ethenylimidazol-2-yl)prop-2-enoic acid?
The InChIKey is NTUDAPPMYBHDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-2-10-6-5-9-7(10)3-4-8(11)12/h2-6H,1H2,(H,11,12).
What are the key properties of 3-(1-ethenylimidazol-2-yl)prop-2-enoic acid?
3-(1-ethenylimidazol-2-yl)prop-2-enoic acid has a molecular weight of 164.16 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethenylimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 70602508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).