methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate

C7H9NO4 — CID 54263986

IUPACmethyl 3-(2-cyanopropyl)dioxirane-3-carboxylate
SMILESCOC(=O)C1(CC(C)C#N)OO1
InChIInChI=1S/C7H9NO4/c1-5(4-8)3-7(11-12-7)6(9)10-2/h5H,3H2,1-2H3
InChIKeyRFLQKJQYSMKLRT-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.37
Rot. Bonds3

About methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate

methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate (PubChem CID 54263986) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-cyanopropyl)dioxirane-3-carboxylate
PubChem CID54263986
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Namemethyl 3-(2-cyanopropyl)dioxirane-3-carboxylate
SMILESCOC(=O)C1(CC(C)C#N)OO1
InChIInChI=1S/C7H9NO4/c1-5(4-8)3-7(11-12-7)6(9)10-2/h5H,3H2,1-2H3
InChIKeyRFLQKJQYSMKLRT-UHFFFAOYSA-N
XLogP0.37
TPSA75.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate?
The IUPAC name of methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate (CID 54263986) is methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate.
What is the SMILES notation for methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate?
The canonical SMILES for methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate is COC(=O)C1(CC(C)C#N)OO1.
What is the InChIKey of methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate?
The InChIKey is RFLQKJQYSMKLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-5(4-8)3-7(11-12-7)6(9)10-2/h5H,3H2,1-2H3.
What are the key properties of methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate?
methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate has a molecular weight of 171.15 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate is sourced from PubChem (CID 54263986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).