N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide

C22H13BrFN3O5 — CID 17385252

IUPACN-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide
SMILESO=C1c2ccc(Br)cc2C(=O)N1CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C22H13BrFN3O5/c23-14-3-10-18-19(11-14)22(30)26(21(18)29)12-25(16-8-4-15(24)5-9-16)20(28)13-1-6-17(7-2-13)27(31)32/h1-11H,12H2
InChIKeyJWYKQIUVXGYXEN-UHFFFAOYSA-N
MW498.26 g/mol
LogP4.40
Rot. Bonds5

About N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide

N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide (PubChem CID 17385252) has the molecular formula C22H13BrFN3O5 and a molecular weight of 498.26 g/mol. Its IUPAC name is N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide
PubChem CID17385252
Molecular FormulaC22H13BrFN3O5
Molecular Weight498.26 g/mol
Exact Mass497.00
IUPAC NameN-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide
SMILESO=C1c2ccc(Br)cc2C(=O)N1CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C22H13BrFN3O5/c23-14-3-10-18-19(11-14)22(30)26(21(18)29)12-25(16-8-4-15(24)5-9-16)20(28)13-1-6-17(7-2-13)27(31)32/h1-11H,12H2
InChIKeyJWYKQIUVXGYXEN-UHFFFAOYSA-N
XLogP4.40
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.26
LogP ≤ 54.40
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

N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)acetamide
CID 988823
N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide
CID 1125833
N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzamide
CID 4262657
N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-phenoxyphenyl)acetamide
CID 1070738
N-(3-acetylphenyl)-N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]acetamide
CID 44722626
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)acetamide
CID 42052502
(5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375395
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 30433144
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890330

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide?
The IUPAC name of N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide (CID 17385252) is N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide.
What is the SMILES notation for N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide?
The canonical SMILES for N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide is O=C1c2ccc(Br)cc2C(=O)N1CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide?
The InChIKey is JWYKQIUVXGYXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrFN3O5/c23-14-3-10-18-19(11-14)22(30)26(21(18)29)12-25(16-8-4-15(24)5-9-16)20(28)13-1-6-17(7-2-13)27(31)32/h1-11H,12H2.
What are the key properties of N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide?
N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide has a molecular weight of 498.26 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide is sourced from PubChem (CID 17385252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).