3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile

C12H6F3N3O4S — CID 174787933

IUPAC3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile
SMILESN#CC(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)SC(F)(F)F
InChIInChI=1S/C12H6F3N3O4S/c13-12(14,15)23-7(4-16)5-17-10(19)8-2-1-6(18(21)22)3-9(8)11(17)20/h1-3,7H,5H2
InChIKeyMDUUBWBQTBAKIN-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.34
Rot. Bonds4

About 3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile

3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile (PubChem CID 174787933) has the molecular formula C12H6F3N3O4S and a molecular weight of 345.26 g/mol. Its IUPAC name is 3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile
PubChem CID174787933
Molecular FormulaC12H6F3N3O4S
Molecular Weight345.26 g/mol
Exact Mass345.00
IUPAC Name3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile
SMILESN#CC(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)SC(F)(F)F
InChIInChI=1S/C12H6F3N3O4S/c13-12(14,15)23-7(4-16)5-17-10(19)8-2-1-6(18(21)22)3-9(8)11(17)20/h1-3,7H,5H2
InChIKeyMDUUBWBQTBAKIN-UHFFFAOYSA-N
XLogP2.34
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2706843
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2636007
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione
CID 77051096
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile?
The IUPAC name of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile (CID 174787933) is 3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile.
What is the SMILES notation for 3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile?
The canonical SMILES for 3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile is N#CC(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)SC(F)(F)F.
What is the InChIKey of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile?
The InChIKey is MDUUBWBQTBAKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O4S/c13-12(14,15)23-7(4-16)5-17-10(19)8-2-1-6(18(21)22)3-9(8)11(17)20/h1-3,7H,5H2.
What are the key properties of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile?
3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile has a molecular weight of 345.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile is sourced from PubChem (CID 174787933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).