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

C8H7N3O2 — CID 10821177

IUPACmethyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ncc[nH]1
InChIInChI=1S/C8H7N3O2/c1-13-8(12)6(5-9)4-7-10-2-3-11-7/h2-4H,1H3,(H,10,11)/b6-4+
InChIKeyMAVNJYOTKGOBMT-GQCTYLIASA-N
MW177.16 g/mol
LogP0.49
Rot. Bonds2

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

methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate (PubChem CID 10821177) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate
PubChem CID10821177
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Namemethyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ncc[nH]1
InChIInChI=1S/C8H7N3O2/c1-13-8(12)6(5-9)4-7-10-2-3-11-7/h2-4H,1H3,(H,10,11)/b6-4+
InChIKeyMAVNJYOTKGOBMT-GQCTYLIASA-N
XLogP0.49
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate (CID 10821177) is methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate is COC(=O)/C(C#N)=C/c1ncc[nH]1.
What is the InChIKey of methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate?
The InChIKey is MAVNJYOTKGOBMT-GQCTYLIASA-N. The full InChI is InChI=1S/C8H7N3O2/c1-13-8(12)6(5-9)4-7-10-2-3-11-7/h2-4H,1H3,(H,10,11)/b6-4+.
What are the key properties of methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate?
methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate has a molecular weight of 177.16 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 10821177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).