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

C7H8N2O2 — CID 5371085

IUPACmethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C7H8N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h2-5H,1H3,(H,8,9)/b3-2+
InChIKeyZXKOENSQFURTSZ-NSCUHMNNSA-N
MW152.15 g/mol
LogP0.60
Rot. Bonds2

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

methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate (PubChem CID 5371085) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate
PubChem CID5371085
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Namemethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C7H8N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h2-5H,1H3,(H,8,9)/b3-2+
InChIKeyZXKOENSQFURTSZ-NSCUHMNNSA-N
XLogP0.60
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.60
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 methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate (CID 5371085) is methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate is COC(=O)/C=C/c1cnc[nH]1.
What is the InChIKey of methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
The InChIKey is ZXKOENSQFURTSZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h2-5H,1H3,(H,8,9)/b3-2+.
What are the key properties of methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate?
methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate has a molecular weight of 152.15 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 5371085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).