methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate

C8H9N3O4 — CID 6045739

IUPACmethyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C8H9N3O4/c1-10-6(3-4-7(12)15-2)5-9-8(10)11(13)14/h3-5H,1-2H3/b4-3+
InChIKeyANWAOTYMMZEURB-ONEGZZNKSA-N
MW211.18 g/mol
LogP0.51
Rot. Bonds3

About methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate

methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate (PubChem CID 6045739) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate
PubChem CID6045739
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Namemethyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C8H9N3O4/c1-10-6(3-4-7(12)15-2)5-9-8(10)11(13)14/h3-5H,1-2H3/b4-3+
InChIKeyANWAOTYMMZEURB-ONEGZZNKSA-N
XLogP0.51
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate (CID 6045739) is methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate is COC(=O)/C=C/c1cnc([N+](=O)[O-])n1C.
What is the InChIKey of methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate?
The InChIKey is ANWAOTYMMZEURB-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9N3O4/c1-10-6(3-4-7(12)15-2)5-9-8(10)11(13)14/h3-5H,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate?
methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate has a molecular weight of 211.18 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 6045739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).