2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate

C22H12N3O7- — CID 3351477

IUPAC2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)[O-])c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C22H13N3O7/c26-19(23-18-4-2-1-3-16(18)22(29)30)12-5-7-13(8-6-12)24-20(27)15-10-9-14(25(31)32)11-17(15)21(24)28/h1-11H,(H,23,26)(H,29,30)/p-1
InChIKeyXWNXMCLAUCXSRM-UHFFFAOYSA-M
MW430.35 g/mol
LogP2.01
Rot. Bonds5

About 2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate

2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate (PubChem CID 3351477) has the molecular formula C22H12N3O7- and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
PubChem CID3351477
Molecular FormulaC22H12N3O7-
Molecular Weight430.35 g/mol
Exact Mass430.07
IUPAC Name2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)[O-])c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C22H13N3O7/c26-19(23-18-4-2-1-3-16(18)22(29)30)12-5-7-13(8-6-12)24-20(27)15-10-9-14(25(31)32)11-17(15)21(24)28/h1-11H,(H,23,26)(H,29,30)/p-1
InChIKeyXWNXMCLAUCXSRM-UHFFFAOYSA-M
XLogP2.01
TPSA149.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 17016407
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide
CID 3331987
N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 3094268
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
N-(2-methoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 1117009
N-(1,3-dioxo-2-phenylisoindol-4-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2937315
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate?
The IUPAC name of 2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate (CID 3351477) is 2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate.
What is the SMILES notation for 2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate?
The canonical SMILES for 2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate is O=C(Nc1ccccc1C(=O)[O-])c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate?
The InChIKey is XWNXMCLAUCXSRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H13N3O7/c26-19(23-18-4-2-1-3-16(18)22(29)30)12-5-7-13(8-6-12)24-20(27)15-10-9-14(25(31)32)11-17(15)21(24)28/h1-11H,(H,23,26)(H,29,30)/p-1.
What are the key properties of 2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate?
2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate has a molecular weight of 430.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 3351477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).