2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde

C19H16N2O5S — CID 57294380

IUPAC2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1SCCCCc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C19H16N2O5S/c22-11-13-10-14(21(25)26)5-7-17(13)27-8-2-1-3-12-4-6-15-16(9-12)19(24)20-18(15)23/h4-7,9-11H,1-3,8H2,(H,20,23,24)
InChIKeyUULOWJCWCLRGMF-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.41
Rot. Bonds8

About 2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde

2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde (PubChem CID 57294380) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde
PubChem CID57294380
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1SCCCCc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C19H16N2O5S/c22-11-13-10-14(21(25)26)5-7-17(13)27-8-2-1-3-12-4-6-15-16(9-12)19(24)20-18(15)23/h4-7,9-11H,1-3,8H2,(H,20,23,24)
InChIKeyUULOWJCWCLRGMF-UHFFFAOYSA-N
XLogP3.41
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde
CID 10249406
2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
CID 114234657
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
5-[(2-benzylsulfanyl-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598802
5-[(1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione
CID 834245
5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
CID 63802571
2-butylsulfanyl-5-nitroaniline
CID 62508477
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde?
The IUPAC name of 2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde (CID 57294380) is 2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1SCCCCc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde?
The InChIKey is UULOWJCWCLRGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c22-11-13-10-14(21(25)26)5-7-17(13)27-8-2-1-3-12-4-6-15-16(9-12)19(24)20-18(15)23/h4-7,9-11H,1-3,8H2,(H,20,23,24).
What are the key properties of 2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde?
2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde has a molecular weight of 384.41 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde is sourced from PubChem (CID 57294380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).