3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid

C8H10N2O2 — CID 66913319

IUPAC3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid
SMILESCc1ncc(C=CC(=O)O)n1C
InChIInChI=1S/C8H10N2O2/c1-6-9-5-7(10(6)2)3-4-8(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyZETHDTMCGSQHLF-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.83
Rot. Bonds2

About 3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid

3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid (PubChem CID 66913319) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid
PubChem CID66913319
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid
SMILESCc1ncc(C=CC(=O)O)n1C
InChIInChI=1S/C8H10N2O2/c1-6-9-5-7(10(6)2)3-4-8(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyZETHDTMCGSQHLF-UHFFFAOYSA-N
XLogP0.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.83
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

(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one
CID 177284984
(Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid
CID 15920757
(E)-3-(3-phenylimidazol-4-yl)prop-2-enoic acid
CID 70117512
(E)-3-(6-chloro-8-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 82531076
(E)-3-(8-bromoimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 82529321
3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid
CID 165355095
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enoic acid
CID 130527511
2-(2,3-dimethylimidazol-4-yl)-2-hydroxyacetic acid
CID 82412586
methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate
CID 15348585
(E)-3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 82530339
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid (CID 66913319) is 3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid is Cc1ncc(C=CC(=O)O)n1C.
What is the InChIKey of 3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid?
The InChIKey is ZETHDTMCGSQHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6-9-5-7(10(6)2)3-4-8(11)12/h3-5H,1-2H3,(H,11,12).
What are the key properties of 3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid?
3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 66913319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).