3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile

C8H9NO4 — CID 11106003

IUPAC3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile
SMILESCC1(C#N)OOC(C/C=C/C=O)O1
InChIInChI=1S/C8H9NO4/c1-8(6-9)11-7(12-13-8)4-2-3-5-10/h2-3,5,7H,4H2,1H3/b3-2+
InChIKeyBNKHMWWWXWHDTQ-NSCUHMNNSA-N
MW183.16 g/mol
LogP0.68
Rot. Bonds3

About 3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile

3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile (PubChem CID 11106003) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile
PubChem CID11106003
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile
SMILESCC1(C#N)OOC(C/C=C/C=O)O1
InChIInChI=1S/C8H9NO4/c1-8(6-9)11-7(12-13-8)4-2-3-5-10/h2-3,5,7H,4H2,1H3/b3-2+
InChIKeyBNKHMWWWXWHDTQ-NSCUHMNNSA-N
XLogP0.68
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile?
The IUPAC name of 3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile (CID 11106003) is 3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile.
What is the SMILES notation for 3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile?
The canonical SMILES for 3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile is CC1(C#N)OOC(C/C=C/C=O)O1.
What is the InChIKey of 3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile?
The InChIKey is BNKHMWWWXWHDTQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9NO4/c1-8(6-9)11-7(12-13-8)4-2-3-5-10/h2-3,5,7H,4H2,1H3/b3-2+.
What are the key properties of 3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile?
3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile has a molecular weight of 183.16 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile is sourced from PubChem (CID 11106003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).