methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate

C8H9BrN2O2 — CID 171550692

IUPACmethyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nc(Br)cn1C
InChIInChI=1S/C8H9BrN2O2/c1-11-5-6(9)10-7(11)3-4-8(12)13-2/h3-5H,1-2H3/b4-3+
InChIKeyZCMRNRBVSBXXSM-ONEGZZNKSA-N
MW245.08 g/mol
LogP1.37
Rot. Bonds2

About methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate

methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate (PubChem CID 171550692) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate
PubChem CID171550692
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Namemethyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nc(Br)cn1C
InChIInChI=1S/C8H9BrN2O2/c1-11-5-6(9)10-7(11)3-4-8(12)13-2/h3-5H,1-2H3/b4-3+
InChIKeyZCMRNRBVSBXXSM-ONEGZZNKSA-N
XLogP1.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate (CID 171550692) is methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate is COC(=O)/C=C/c1nc(Br)cn1C.
What is the InChIKey of methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate?
The InChIKey is ZCMRNRBVSBXXSM-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-11-5-6(9)10-7(11)3-4-8(12)13-2/h3-5H,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate?
methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate has a molecular weight of 245.08 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromo-1-methylimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 171550692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).