4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate

C7H7NO4 — CID 101039707

IUPAC4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OCC#N
InChIInChI=1S/C7H7NO4/c1-11-6(9)2-3-7(10)12-5-4-8/h2-3H,5H2,1H3/b3-2-
InChIKeyALQGQMDOSUYUEG-IHWYPQMZSA-N
MW169.14 g/mol
LogP-0.22
Rot. Bonds3

About 4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate

4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate (PubChem CID 101039707) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate
PubChem CID101039707
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OCC#N
InChIInChI=1S/C7H7NO4/c1-11-6(9)2-3-7(10)12-5-4-8/h2-3H,5H2,1H3/b3-2-
InChIKeyALQGQMDOSUYUEG-IHWYPQMZSA-N
XLogP-0.22
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate (CID 101039707) is 4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)OCC#N.
What is the InChIKey of 4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is ALQGQMDOSUYUEG-IHWYPQMZSA-N. The full InChI is InChI=1S/C7H7NO4/c1-11-6(9)2-3-7(10)12-5-4-8/h2-3H,5H2,1H3/b3-2-.
What are the key properties of 4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate?
4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 169.14 g/mol, XLogP of -0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 101039707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).