N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide

C21H19BrN2O3 — CID 2931621

IUPACN-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C21H19BrN2O3/c22-14-7-9-15(10-8-14)23-19(25)13-5-11-16(12-6-13)24-20(26)17-3-1-2-4-18(17)21(24)27/h5-12,17-18H,1-4H2,(H,23,25)
InChIKeyZNQXZTWGLYOZBG-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.38
Rot. Bonds3

About N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide

N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide (PubChem CID 2931621) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
PubChem CID2931621
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC NameN-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C21H19BrN2O3/c22-14-7-9-15(10-8-14)23-19(25)13-5-11-16(12-6-13)24-20(26)17-3-1-2-4-18(17)21(24)27/h5-12,17-18H,1-4H2,(H,23,25)
InChIKeyZNQXZTWGLYOZBG-UHFFFAOYSA-N
XLogP4.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The IUPAC name of N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide (CID 2931621) is N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide is O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The InChIKey is ZNQXZTWGLYOZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c22-14-7-9-15(10-8-14)23-19(25)13-5-11-16(12-6-13)24-20(26)17-3-1-2-4-18(17)21(24)27/h5-12,17-18H,1-4H2,(H,23,25).
What are the key properties of N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide has a molecular weight of 427.30 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 2931621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).