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

C22H16N4O6 — CID 2902448

IUPAC4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(NN3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H16N4O6/c1-32-15-9-7-14(8-10-15)23-20(27)13-6-11-18(19(12-13)26(30)31)24-25-21(28)16-4-2-3-5-17(16)22(25)29/h2-12,24H,1H3,(H,23,27)
InChIKeyULWHGNYXJBADCB-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.48
Rot. Bonds6

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

4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide (PubChem CID 2902448) has the molecular formula C22H16N4O6 and a molecular weight of 432.39 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide
PubChem CID2902448
Molecular FormulaC22H16N4O6
Molecular Weight432.39 g/mol
Exact Mass432.11
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(NN3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H16N4O6/c1-32-15-9-7-14(8-10-15)23-20(27)13-6-11-18(19(12-13)26(30)31)24-25-21(28)16-4-2-3-5-17(16)22(25)29/h2-12,24H,1H3,(H,23,27)
InChIKeyULWHGNYXJBADCB-UHFFFAOYSA-N
XLogP3.48
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 92514041
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 56508343
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide
CID 46674453
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 2968642
N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 16740302
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide (CID 2902448) is 4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide is COc1ccc(NC(=O)c2ccc(NN3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is ULWHGNYXJBADCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O6/c1-32-15-9-7-14(8-10-15)23-20(27)13-6-11-18(19(12-13)26(30)31)24-25-21(28)16-4-2-3-5-17(16)22(25)29/h2-12,24H,1H3,(H,23,27).
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide?
4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 432.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 2902448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).