4-chloro-7-nitroisoindole-1,3-dione

C8H3ClN2O4 — CID 86197598

IUPAC4-chloro-7-nitroisoindole-1,3-dione
SMILESO=C1NC(=O)c2c([N+](=O)[O-])ccc(Cl)c21
InChIInChI=1S/C8H3ClN2O4/c9-3-1-2-4(11(14)15)6-5(3)7(12)10-8(6)13/h1-2H,(H,10,12,13)
InChIKeyYZSJYUOHOJSBBS-UHFFFAOYSA-N
MW226.57 g/mol
LogP1.13
Rot. Bonds1

About 4-chloro-7-nitroisoindole-1,3-dione

4-chloro-7-nitroisoindole-1,3-dione (PubChem CID 86197598) has the molecular formula C8H3ClN2O4 and a molecular weight of 226.57 g/mol. Its IUPAC name is 4-chloro-7-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name4-chloro-7-nitroisoindole-1,3-dione
PubChem CID86197598
Molecular FormulaC8H3ClN2O4
Molecular Weight226.57 g/mol
Exact Mass225.98
IUPAC Name4-chloro-7-nitroisoindole-1,3-dione
SMILESO=C1NC(=O)c2c([N+](=O)[O-])ccc(Cl)c21
InChIInChI=1S/C8H3ClN2O4/c9-3-1-2-4(11(14)15)6-5(3)7(12)10-8(6)13/h1-2H,(H,10,12,13)
InChIKeyYZSJYUOHOJSBBS-UHFFFAOYSA-N
XLogP1.13
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.57
LogP ≤ 51.13
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-7-nitro-1H-indole-2,3-dione
CID 18070554
4-chloro-7-nitro-2-benzofuran-1,3-dione
CID 118197522
4-nitroisoindole-1,3-dione
CID 11779
4-amino-5-(2,6-dichloro-3-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331199
1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione
CID 134936639
4-chloro-7-nitroisoindol-1-one
CID 172714073
1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
CID 134621032
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 3090905
5-chloro-8-nitro-1H-quinolin-4-one
CID 19592294
8-chloro-5-nitro-2H-isoquinolin-1-one
CID 82572145
1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
CID 91881182

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-nitroisoindole-1,3-dione?
The IUPAC name of 4-chloro-7-nitroisoindole-1,3-dione (CID 86197598) is 4-chloro-7-nitroisoindole-1,3-dione.
What is the SMILES notation for 4-chloro-7-nitroisoindole-1,3-dione?
The canonical SMILES for 4-chloro-7-nitroisoindole-1,3-dione is O=C1NC(=O)c2c([N+](=O)[O-])ccc(Cl)c21.
What is the InChIKey of 4-chloro-7-nitroisoindole-1,3-dione?
The InChIKey is YZSJYUOHOJSBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2O4/c9-3-1-2-4(11(14)15)6-5(3)7(12)10-8(6)13/h1-2H,(H,10,12,13).
What are the key properties of 4-chloro-7-nitroisoindole-1,3-dione?
4-chloro-7-nitroisoindole-1,3-dione has a molecular weight of 226.57 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-nitroisoindole-1,3-dione is sourced from PubChem (CID 86197598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).