5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione

C22H10N4O8 — CID 19370940

IUPAC5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccccc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C22H10N4O8/c27-19-13-7-5-11(25(31)32)9-15(13)21(29)23(19)17-3-1-2-4-18(17)24-20(28)14-8-6-12(26(33)34)10-16(14)22(24)30/h1-10H
InChIKeyGVKNCVVIYMJSOD-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.10
Rot. Bonds4

About 5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione

5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 19370940) has the molecular formula C22H10N4O8 and a molecular weight of 458.34 g/mol. Its IUPAC name is 5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
PubChem CID19370940
Molecular FormulaC22H10N4O8
Molecular Weight458.34 g/mol
Exact Mass458.05
IUPAC Name5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccccc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C22H10N4O8/c27-19-13-7-5-11(25(31)32)9-15(13)21(29)23(19)17-3-1-2-4-18(17)24-20(28)14-8-6-12(26(33)34)10-16(14)22(24)30/h1-10H
InChIKeyGVKNCVVIYMJSOD-UHFFFAOYSA-N
XLogP3.10
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4,5-Dianilinophthalimide
CID 1697
4-Nitro-N-phenylphthalimide
CID 762600
5,6-Bis-p-tolylamino-isoindole-1,3-dione
CID 10360970
N-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide
CID 2299468
4-(N-Methyl-N-phenylamino)-5-anilino-phthalimide
CID 10066030
N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-3-nitro-4-(1-piperidinyl)benzamide
CID 2963841
5-(3-methylpiperidin-1-yl)-6-nitro-2-phenyl-1H-isoindole-1,3(2H)-dione
CID 4299197
(2-Methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 5046669
2-[5-(Benzyl-ethyl-amino)-pentyl]-5-nitro-isoindole-1,3-dione
CID 10250089
2-[6-(Benzyl-methyl-amino)-hexyl]-5-nitro-isoindole-1,3-dione
CID 14985635
2-[6-(Benzyl-ethyl-amino)-hexyl]-5-nitro-isoindole-1,3-dione
CID 14985638
2-[4-(Benzyl-ethyl-amino)-butyl]-5-nitro-isoindole-1,3-dione
CID 14985661

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione (CID 19370940) is 5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccccc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is GVKNCVVIYMJSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N4O8/c27-19-13-7-5-11(25(31)32)9-15(13)21(29)23(19)17-3-1-2-4-18(17)24-20(28)14-8-6-12(26(33)34)10-16(14)22(24)30/h1-10H.
What are the key properties of 5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione?
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 458.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 19370940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).