5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile

C10H13NO4 — CID 85272081

IUPAC5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile
SMILESCC1(C#N)OOC(C2CCC(C=O)C2)O1
InChIInChI=1S/C10H13NO4/c1-10(6-11)13-9(14-15-10)8-3-2-7(4-8)5-12/h5,7-9H,2-4H2,1H3
InChIKeyYRJCGABOJLOIKN-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.15
Rot. Bonds2

About 5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile

5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile (PubChem CID 85272081) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile.

Molecular Properties

Compound Name5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile
PubChem CID85272081
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile
SMILESCC1(C#N)OOC(C2CCC(C=O)C2)O1
InChIInChI=1S/C10H13NO4/c1-10(6-11)13-9(14-15-10)8-3-2-7(4-8)5-12/h5,7-9H,2-4H2,1H3
InChIKeyYRJCGABOJLOIKN-UHFFFAOYSA-N
XLogP1.15
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile?
The IUPAC name of 5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile (CID 85272081) is 5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile.
What is the SMILES notation for 5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile?
The canonical SMILES for 5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile is CC1(C#N)OOC(C2CCC(C=O)C2)O1.
What is the InChIKey of 5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile?
The InChIKey is YRJCGABOJLOIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-10(6-11)13-9(14-15-10)8-3-2-7(4-8)5-12/h5,7-9H,2-4H2,1H3.
What are the key properties of 5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile?
5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile has a molecular weight of 211.22 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-formylcyclopentyl)-3-methyl-1,2,4-trioxolane-3-carbonitrile is sourced from PubChem (CID 85272081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).