2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid

C16H12N2O7S — CID 11740232

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)N1CCc1c([N+](=O)[O-])cccc1S(=O)(=O)O
InChIInChI=1S/C16H12N2O7S/c19-15-10-4-1-2-5-11(10)16(20)17(15)9-8-12-13(18(21)22)6-3-7-14(12)26(23,24)25/h1-7H,8-9H2,(H,23,24,25)
InChIKeyUCMFDHUZXVOQJG-UHFFFAOYSA-N
MW376.35 g/mol
LogP1.68
Rot. Bonds5

About 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid (PubChem CID 11740232) has the molecular formula C16H12N2O7S and a molecular weight of 376.35 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid
PubChem CID11740232
Molecular FormulaC16H12N2O7S
Molecular Weight376.35 g/mol
Exact Mass376.04
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)N1CCc1c([N+](=O)[O-])cccc1S(=O)(=O)O
InChIInChI=1S/C16H12N2O7S/c19-15-10-4-1-2-5-11(10)16(20)17(15)9-8-12-13(18(21)22)6-3-7-14(12)26(23,24)25/h1-7H,8-9H2,(H,23,24,25)
InChIKeyUCMFDHUZXVOQJG-UHFFFAOYSA-N
XLogP1.68
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
CID 2788208
2-[2-(2,6-dichlorophenyl)ethyl]isoindole-1,3-dione
CID 126721012
4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
CID 25408450
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 126738131
2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid
CID 88697848
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid (CID 11740232) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid is O=C1c2ccccc2C(=O)N1CCc1c([N+](=O)[O-])cccc1S(=O)(=O)O.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid?
The InChIKey is UCMFDHUZXVOQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7S/c19-15-10-4-1-2-5-11(10)16(20)17(15)9-8-12-13(18(21)22)6-3-7-14(12)26(23,24)25/h1-7H,8-9H2,(H,23,24,25).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid has a molecular weight of 376.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 11740232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).