5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione

C14H6Cl2N2O4 — CID 3794451

IUPAC5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H6Cl2N2O4/c15-11-5-9-10(6-12(11)16)14(20)17(13(9)19)7-2-1-3-8(4-7)18(21)22/h1-6H
InChIKeyIXQQEYBPSWOXHT-UHFFFAOYSA-N
MW337.12 g/mol
LogP3.70
Rot. Bonds2

About 5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione

5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione (PubChem CID 3794451) has the molecular formula C14H6Cl2N2O4 and a molecular weight of 337.12 g/mol. Its IUPAC name is 5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
PubChem CID3794451
Molecular FormulaC14H6Cl2N2O4
Molecular Weight337.12 g/mol
Exact Mass335.97
IUPAC Name5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H6Cl2N2O4/c15-11-5-9-10(6-12(11)16)14(20)17(13(9)19)7-2-1-3-8(4-7)18(21)22/h1-6H
InChIKeyIXQQEYBPSWOXHT-UHFFFAOYSA-N
XLogP3.70
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 53.70
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
CID 1296002
6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 154155220
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353524
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione
CID 4646153
4-(3-nitrophenyl)thiomorpholine-3,5-dione
CID 3501787
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98068596

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione (CID 3794451) is 5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione is O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione?
The InChIKey is IXQQEYBPSWOXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2N2O4/c15-11-5-9-10(6-12(11)16)14(20)17(13(9)19)7-2-1-3-8(4-7)18(21)22/h1-6H.
What are the key properties of 5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione?
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione has a molecular weight of 337.12 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 3794451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).