3-(1H-imidazol-5-yl)prop-2-enoate

C6H5N2O2- — CID 5460648

IUPAC3-(1H-imidazol-5-yl)prop-2-enoate
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)/p-1
InChIKeyLOIYMIARKYCTBW-UHFFFAOYSA-M
MW137.12 g/mol
LogP-0.83
Rot. Bonds2

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

3-(1H-imidazol-5-yl)prop-2-enoate (PubChem CID 5460648) has the molecular formula C6H5N2O2- and a molecular weight of 137.12 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)prop-2-enoate
PubChem CID5460648
Molecular FormulaC6H5N2O2-
Molecular Weight137.12 g/mol
Exact Mass137.04
IUPAC Name3-(1H-imidazol-5-yl)prop-2-enoate
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)/p-1
InChIKeyLOIYMIARKYCTBW-UHFFFAOYSA-M
XLogP-0.83
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.12
LogP ≤ 5-0.83
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

potassium 3-(1H-imidazol-5-yl)prop-2-enoate
CID 67892362
bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride
CID 67332546
2-hydroxypropanoate;3-(1H-imidazol-5-yl)prop-2-enoate;manganese(2+)
CID 67331289
dizinc;2-hydroxypropane-1,2,3-tricarboxylate;3-(1H-imidazol-5-yl)prop-2-enoate
CID 67334141
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
2-carboxyphenolate;3-(1H-imidazol-5-yl)prop-2-enoate;manganese(2+)
CID 67332350
tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum
CID 173064203
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
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
(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-enoate?
The IUPAC name of 3-(1H-imidazol-5-yl)prop-2-enoate (CID 5460648) is 3-(1H-imidazol-5-yl)prop-2-enoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)prop-2-enoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)prop-2-enoate is O=C([O-])C=Cc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)prop-2-enoate?
The InChIKey is LOIYMIARKYCTBW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(1H-imidazol-5-yl)prop-2-enoate?
3-(1H-imidazol-5-yl)prop-2-enoate has a molecular weight of 137.12 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-(1H-imidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 5460648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).