N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide

C21H13N3O5 — CID 3956330

IUPACN-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13N3O5/c25-19(13-5-9-16(10-6-13)24(28)29)22-14-7-11-15(12-8-14)23-20(26)17-3-1-2-4-18(17)21(23)27/h1-12H,(H,22,25)
InChIKeyGUBZTPHPPROGHE-UHFFFAOYSA-N
MW387.35 g/mol
LogP3.65
Rot. Bonds4

About N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide

N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide (PubChem CID 3956330) has the molecular formula C21H13N3O5 and a molecular weight of 387.35 g/mol. Its IUPAC name is N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
PubChem CID3956330
Molecular FormulaC21H13N3O5
Molecular Weight387.35 g/mol
Exact Mass387.09
IUPAC NameN-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13N3O5/c25-19(13-5-9-16(10-6-13)24(28)29)22-14-7-11-15(12-8-14)23-20(26)17-3-1-2-4-18(17)21(23)27/h1-12H,(H,22,25)
InChIKeyGUBZTPHPPROGHE-UHFFFAOYSA-N
XLogP3.65
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 1162393
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 17016407
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
N-[4-(cyanomethyl)phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9260093
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
CID 3422751
2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 3351477
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide
CID 3331987

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide (CID 3956330) is N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide is O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide?
The InChIKey is GUBZTPHPPROGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O5/c25-19(13-5-9-16(10-6-13)24(28)29)22-14-7-11-15(12-8-14)23-20(26)17-3-1-2-4-18(17)21(23)27/h1-12H,(H,22,25).
What are the key properties of N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide?
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide has a molecular weight of 387.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 3956330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).