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

C6H5N2O2- — CID 5460052

IUPAC(E)-3-(1H-imidazol-5-yl)prop-2-enoate
SMILESO=C([O-])/C=C/c1cnc[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/b2-1+
InChIKeyLOIYMIARKYCTBW-OWOJBTEDSA-M
MW137.12 g/mol
LogP-0.83
Rot. Bonds2

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

(E)-3-(1H-imidazol-5-yl)prop-2-enoate (PubChem CID 5460052) has the molecular formula C6H5N2O2- and a molecular weight of 137.12 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-5-yl)prop-2-enoate
PubChem CID5460052
Molecular FormulaC6H5N2O2-
Molecular Weight137.12 g/mol
Exact Mass137.04
IUPAC Name(E)-3-(1H-imidazol-5-yl)prop-2-enoate
SMILESO=C([O-])/C=C/c1cnc[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/b2-1+
InChIKeyLOIYMIARKYCTBW-OWOJBTEDSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
The IUPAC name of (E)-3-(1H-imidazol-5-yl)prop-2-enoate (CID 5460052) is (E)-3-(1H-imidazol-5-yl)prop-2-enoate.
What is the SMILES notation for (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
The canonical SMILES for (E)-3-(1H-imidazol-5-yl)prop-2-enoate is O=C([O-])/C=C/c1cnc[nH]1.
What is the InChIKey of (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
The InChIKey is LOIYMIARKYCTBW-OWOJBTEDSA-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/b2-1+.
What are the key properties of (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
(E)-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 (E)-3-(1H-imidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 5460052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).