oxiran-2-ylmethyl 2-cyanoprop-2-enoate

C7H7NO3 — CID 22731823

IUPACoxiran-2-ylmethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC1CO1
InChIInChI=1S/C7H7NO3/c1-5(2-8)7(9)11-4-6-3-10-6/h6H,1,3-4H2
InChIKeyZPGNBUPFPCXROQ-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.01
Rot. Bonds3

About oxiran-2-ylmethyl 2-cyanoprop-2-enoate

oxiran-2-ylmethyl 2-cyanoprop-2-enoate (PubChem CID 22731823) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-cyanoprop-2-enoate
PubChem CID22731823
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Nameoxiran-2-ylmethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC1CO1
InChIInChI=1S/C7H7NO3/c1-5(2-8)7(9)11-4-6-3-10-6/h6H,1,3-4H2
InChIKeyZPGNBUPFPCXROQ-UHFFFAOYSA-N
XLogP0.01
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.01
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-cyanoprop-2-enoate?
The IUPAC name of oxiran-2-ylmethyl 2-cyanoprop-2-enoate (CID 22731823) is oxiran-2-ylmethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-cyanoprop-2-enoate?
The canonical SMILES for oxiran-2-ylmethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-cyanoprop-2-enoate?
The InChIKey is ZPGNBUPFPCXROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-5(2-8)7(9)11-4-6-3-10-6/h6H,1,3-4H2.
What are the key properties of oxiran-2-ylmethyl 2-cyanoprop-2-enoate?
oxiran-2-ylmethyl 2-cyanoprop-2-enoate has a molecular weight of 153.14 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 22731823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).