4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid

C8H10N2O2 — CID 170483000

IUPAC4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid
SMILESCc1ncc(C=CCC(=O)O)[nH]1
InChIInChI=1S/C8H10N2O2/c1-6-9-5-7(10-6)3-2-4-8(11)12/h2-3,5H,4H2,1H3,(H,9,10)(H,11,12)
InChIKeyIYXDEMUAVKGUHV-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.21
Rot. Bonds3

About 4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid

4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid (PubChem CID 170483000) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid
PubChem CID170483000
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid
SMILESCc1ncc(C=CCC(=O)O)[nH]1
InChIInChI=1S/C8H10N2O2/c1-6-9-5-7(10-6)3-2-4-8(11)12/h2-3,5H,4H2,1H3,(H,9,10)(H,11,12)
InChIKeyIYXDEMUAVKGUHV-UHFFFAOYSA-N
XLogP1.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methyl-1H-imidazol-5-yl)but-3-enamide
CID 170797295
sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid
CID 173223140
2-methyl-5-(2-phenylethenyl)-1H-imidazole
CID 175264708
4-(6-methoxy-4-methyl-3-pyridinyl)but-3-enoic acid
CID 170483660
2-(2-methyl-1H-imidazol-5-yl)acetic acid;hydrochloride
CID 67010725
4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid
CID 170483203
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903
4-(6-ethyl-3-pyridinyl)but-3-enoic acid
CID 90846718
4-(5-chloro-2-pyridinyl)but-3-enoic acid
CID 170483056
4-(4-oxo-1H-pyridin-2-yl)but-3-enoic acid
CID 170483086
4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
CID 170483047
2-methyl-1H-imidazole-5-carboxylic acid;dihydrate
CID 69419539

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid?
The IUPAC name of 4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid (CID 170483000) is 4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid.
What is the SMILES notation for 4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid?
The canonical SMILES for 4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid is Cc1ncc(C=CCC(=O)O)[nH]1.
What is the InChIKey of 4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid?
The InChIKey is IYXDEMUAVKGUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6-9-5-7(10-6)3-2-4-8(11)12/h2-3,5H,4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid?
4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid is sourced from PubChem (CID 170483000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).