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

C8H10N2O2 — CID 6365633

IUPACethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C8H10N2O2/c1-2-12-8(11)4-3-7-5-9-6-10-7/h3-6H,2H2,1H3,(H,9,10)/b4-3+
InChIKeyHPMLGOFBKNGJAM-ONEGZZNKSA-N
MW166.18 g/mol
LogP0.99
Rot. Bonds3

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

ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate (PubChem CID 6365633) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate
PubChem CID6365633
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Nameethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C8H10N2O2/c1-2-12-8(11)4-3-7-5-9-6-10-7/h3-6H,2H2,1H3,(H,9,10)/b4-3+
InChIKeyHPMLGOFBKNGJAM-ONEGZZNKSA-N
XLogP0.99
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.99
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 ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate (CID 6365633) is ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1cnc[nH]1.
What is the InChIKey of ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
The InChIKey is HPMLGOFBKNGJAM-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-2-12-8(11)4-3-7-5-9-6-10-7/h3-6H,2H2,1H3,(H,9,10)/b4-3+.
What are the key properties of ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate has a molecular weight of 166.18 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 6365633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).