5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile

C10H7NO4 — CID 134986787

IUPAC5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile
SMILESN#CC1OOC(c2ccccc2C=O)O1
InChIInChI=1S/C10H7NO4/c11-5-9-13-10(15-14-9)8-4-2-1-3-7(8)6-12/h1-4,6,9-10H
InChIKeyQMJCMDZSHPNORV-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.33
Rot. Bonds2

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

5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile (PubChem CID 134986787) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile.

Molecular Properties

Compound Name5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile
PubChem CID134986787
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile
SMILESN#CC1OOC(c2ccccc2C=O)O1
InChIInChI=1S/C10H7NO4/c11-5-9-13-10(15-14-9)8-4-2-1-3-7(8)6-12/h1-4,6,9-10H
InChIKeyQMJCMDZSHPNORV-UHFFFAOYSA-N
XLogP1.33
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.33
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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Related Compounds

2-(5-methyl-1,2,4-trioxolan-3-yl)benzaldehyde
CID 134937460
2-cyclodecylbenzaldehyde
CID 142358507
2-(5-oxomorpholin-3-yl)benzaldehyde
CID 115023845
(4-formyl-9H-fluoren-9-yl)azanide
CID 131727972
2-stannylbenzaldehyde
CID 154487471
(2-formylphenyl) thiocyanate
CID 3613564
2-(3-oxocyclohexyl)benzaldehyde
CID 115022556
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
2-[2-(oxo(113C)methyl)phenyl](13C2)benzaldehyde
CID 169434237
2-bromo-3-(1,3-dioxolan-2-yl)benzaldehyde
CID 58404053
2-(2-methylcyclopenta-2,4-dien-1-yl)benzaldehyde
CID 154426433
methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate
CID 87139941

Frequently Asked Questions

What is the IUPAC name of 5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile?
The IUPAC name of 5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile (CID 134986787) is 5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile.
What is the SMILES notation for 5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile?
The canonical SMILES for 5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile is N#CC1OOC(c2ccccc2C=O)O1.
What is the InChIKey of 5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile?
The InChIKey is QMJCMDZSHPNORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c11-5-9-13-10(15-14-9)8-4-2-1-3-7(8)6-12/h1-4,6,9-10H.
What are the key properties of 5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile?
5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile has a molecular weight of 205.17 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-formylphenyl)-1,2,4-trioxolane-3-carbonitrile is sourced from PubChem (CID 134986787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).