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

C9H9N3O2 — CID 726810

IUPACmethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1nccn1C
InChIInChI=1S/C9H9N3O2/c1-12-4-3-11-8(12)5-7(6-10)9(13)14-2/h3-5H,1-2H3/b7-5+
InChIKeyGQNQRSVDAFTYBA-FNORWQNLSA-N
MW191.19 g/mol
LogP0.50
Rot. Bonds2

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

methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate (PubChem CID 726810) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate
PubChem CID726810
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Namemethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1nccn1C
InChIInChI=1S/C9H9N3O2/c1-12-4-3-11-8(12)5-7(6-10)9(13)14-2/h3-5H,1-2H3/b7-5+
InChIKeyGQNQRSVDAFTYBA-FNORWQNLSA-N
XLogP0.50
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate (CID 726810) is methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate is COC(=O)/C(C#N)=C/c1nccn1C.
What is the InChIKey of methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate?
The InChIKey is GQNQRSVDAFTYBA-FNORWQNLSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-12-4-3-11-8(12)5-7(6-10)9(13)14-2/h3-5H,1-2H3/b7-5+.
What are the key properties of methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate?
methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate has a molecular weight of 191.19 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 726810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).