7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one

C14H10N2O3S — CID 122639139

IUPAC7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(Sc3ccccc3)ccc([N+](=O)[O-])c21
InChIInChI=1S/C14H10N2O3S/c17-14-13-10(8-15-14)12(7-6-11(13)16(18)19)20-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,17)
InChIKeyNGJRLQGWNGRNTL-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.99
Rot. Bonds3

About 7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one

7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one (PubChem CID 122639139) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one
PubChem CID122639139
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(Sc3ccccc3)ccc([N+](=O)[O-])c21
InChIInChI=1S/C14H10N2O3S/c17-14-13-10(8-15-14)12(7-6-11(13)16(18)19)20-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,17)
InChIKeyNGJRLQGWNGRNTL-UHFFFAOYSA-N
XLogP2.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23462870
2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
CID 167576876
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
4-methoxy-5-nitro-2,3-dihydroisoindol-1-one
CID 150023508
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine
CID 91457988
2,4-dinitro-6-phenylsulfanylaniline
CID 11066228
2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid
CID 69450606
4-chloro-2-nitro-5-phenylsulfanylaniline
CID 13166638
4-nitro-3-phenylsulfanylbenzene-1,2-diol
CID 162411890
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one (CID 122639139) is 7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one is O=C1NCc2c(Sc3ccccc3)ccc([N+](=O)[O-])c21.
What is the InChIKey of 7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one?
The InChIKey is NGJRLQGWNGRNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-14-13-10(8-15-14)12(7-6-11(13)16(18)19)20-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,17).
What are the key properties of 7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one?
7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one has a molecular weight of 286.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 122639139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).