2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione

C22H14N2O5 — CID 17362764

IUPAC2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H14N2O5/c25-20(15-7-4-8-17(11-15)24(28)29)16-9-10-18-19(12-16)22(27)23(21(18)26)13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyMIUWHUVOFBKZSI-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.62
Rot. Bonds5

About 2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione

2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione (PubChem CID 17362764) has the molecular formula C22H14N2O5 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
PubChem CID17362764
Molecular FormulaC22H14N2O5
Molecular Weight386.36 g/mol
Exact Mass386.09
IUPAC Name2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H14N2O5/c25-20(15-7-4-8-17(11-15)24(28)29)16-9-10-18-19(12-16)22(27)23(21(18)26)13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyMIUWHUVOFBKZSI-UHFFFAOYSA-N
XLogP3.62
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46601351
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
[2-(3-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate
CID 23796975
4-(3-nitrobenzoyl)benzoic acid
CID 803392
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 22569393
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
[2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate
CID 23799802

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione?
The IUPAC name of 2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione (CID 17362764) is 2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione?
The canonical SMILES for 2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione is O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione?
The InChIKey is MIUWHUVOFBKZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5/c25-20(15-7-4-8-17(11-15)24(28)29)16-9-10-18-19(12-16)22(27)23(21(18)26)13-14-5-2-1-3-6-14/h1-12H,13H2.
What are the key properties of 2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione?
2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione has a molecular weight of 386.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione is sourced from PubChem (CID 17362764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).