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

C21H13BrN2O3 — CID 22777543

IUPAC3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrN2O3/c22-14-5-3-4-13(12-14)19(25)23-15-8-10-16(11-9-15)24-20(26)17-6-1-2-7-18(17)21(24)27/h1-12H,(H,23,25)
InChIKeyXLOATHJAHNOXDU-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.50
Rot. Bonds3

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

3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide (PubChem CID 22777543) has the molecular formula C21H13BrN2O3 and a molecular weight of 421.25 g/mol. Its IUPAC name is 3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
PubChem CID22777543
Molecular FormulaC21H13BrN2O3
Molecular Weight421.25 g/mol
Exact Mass420.01
IUPAC Name3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrN2O3/c22-14-5-3-4-13(12-14)19(25)23-15-8-10-16(11-9-15)24-20(26)17-6-1-2-7-18(17)21(24)27/h1-12H,(H,23,25)
InChIKeyXLOATHJAHNOXDU-UHFFFAOYSA-N
XLogP4.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 15991864
4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 1162393
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
N-(4-bromo-2-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 1271171
3-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-yloxyphenyl)benzamide
CID 19177383
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
3-bromo-N-(4-pyrazol-1-ylphenyl)benzamide
CID 35761421
4-[(3-bromobenzoyl)amino]benzoate
CID 6943789
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide (CID 22777543) is 3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide is O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide?
The InChIKey is XLOATHJAHNOXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O3/c22-14-5-3-4-13(12-14)19(25)23-15-8-10-16(11-9-15)24-20(26)17-6-1-2-7-18(17)21(24)27/h1-12H,(H,23,25).
What are the key properties of 3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide?
3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide has a molecular weight of 421.25 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide is sourced from PubChem (CID 22777543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).