3-(1H-imidazol-5-yl)prop-2-enoic acid

C6H6N2O2 — CID 1178

IUPAC3-(1H-imidazol-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc[nH]1
InChIInChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)
InChIKeyLOIYMIARKYCTBW-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.51
Rot. Bonds2

About 3-(1H-imidazol-5-yl)prop-2-enoic acid

3-(1H-imidazol-5-yl)prop-2-enoic acid (PubChem CID 1178) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)prop-2-enoic acid
PubChem CID1178
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name3-(1H-imidazol-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc[nH]1
InChIInChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)
InChIKeyLOIYMIARKYCTBW-UHFFFAOYSA-N
XLogP0.51
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1H-imidazol-5-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride
CID 157315208
azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate
CID 174923666
3-(1H-imidazol-5-yl)prop-2-enoate
CID 5460648
bis(3-(1H-imidazol-4-yl)prop-2-enoic acid);bis((E)-3-(1H-imidazol-5-yl)prop-2-enoic acid);manganese;uranium;vanadium
CID 160955802
potassium 3-(1H-imidazol-5-yl)prop-2-enoate
CID 67892362
ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
CID 91008820
3-(1H-imidazol-5-yl)-N-methylprop-2-enamide
CID 91343948
bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride
CID 67332546
2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 68753228
(E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen
CID 167492334
(E)-N-ethyl-3-(1H-imidazol-5-yl)prop-2-enamide
CID 25129634

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)prop-2-enoic acid (CID 1178) is 3-(1H-imidazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)prop-2-enoic acid is O=C(O)C=Cc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)prop-2-enoic acid?
The InChIKey is LOIYMIARKYCTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10).
What are the key properties of 3-(1H-imidazol-5-yl)prop-2-enoic acid?
3-(1H-imidazol-5-yl)prop-2-enoic acid has a molecular weight of 138.13 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 1178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).