1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid

C10H12N2O4 — CID 144989130

IUPAC1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid
SMILESC=C(C)C(=O)OCCn1cnc(C(=O)O)c1
InChIInChI=1S/C10H12N2O4/c1-7(2)10(15)16-4-3-12-5-8(9(13)14)11-6-12/h5-6H,1,3-4H2,2H3,(H,13,14)
InChIKeyZTQIQYGIHKKRLP-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.70
Rot. Bonds5

About 1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid

1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid (PubChem CID 144989130) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid
PubChem CID144989130
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid
SMILESC=C(C)C(=O)OCCn1cnc(C(=O)O)c1
InChIInChI=1S/C10H12N2O4/c1-7(2)10(15)16-4-3-12-5-8(9(13)14)11-6-12/h5-6H,1,3-4H2,2H3,(H,13,14)
InChIKeyZTQIQYGIHKKRLP-UHFFFAOYSA-N
XLogP0.70
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.70
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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Related Compounds

1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid
CID 106716915
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-ethylimidazole-4-carboxylic acid;hydrochloride
CID 122156639
1-(methylaminomethyl)imidazole-4-carboxylic acid
CID 174926083
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107498077
2-[3,5-bis[2-(2-methylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-methylprop-2-enoate
CID 18314417
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042
1-(2-pyridin-3-ylethyl)imidazole-4-carboxylic acid
CID 106717074
2-[2-(2-pyrrol-1-ylethoxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 19797743
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid (CID 144989130) is 1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid is C=C(C)C(=O)OCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid?
The InChIKey is ZTQIQYGIHKKRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-7(2)10(15)16-4-3-12-5-8(9(13)14)11-6-12/h5-6H,1,3-4H2,2H3,(H,13,14).
What are the key properties of 1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid?
1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 144989130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).