N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

C19H23BrN2O3 — CID 55716886

IUPACN-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESCC(Cc1ccc(Br)cc1)NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H23BrN2O3/c1-12(10-13-6-8-14(20)9-7-13)21-17(23)11-22-18(24)15-4-2-3-5-16(15)19(22)25/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,21,23)
InChIKeyWXBDQKMMKYAYNI-UHFFFAOYSA-N
MW407.31 g/mol
LogP2.67
Rot. Bonds5

About N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 55716886) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID55716886
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC NameN-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESCC(Cc1ccc(Br)cc1)NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H23BrN2O3/c1-12(10-13-6-8-14(20)9-7-13)21-17(23)11-22-18(24)15-4-2-3-5-16(15)19(22)25/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,21,23)
InChIKeyWXBDQKMMKYAYNI-UHFFFAOYSA-N
XLogP2.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.67
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-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 55716886) is N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is CC(Cc1ccc(Br)cc1)NC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is WXBDQKMMKYAYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-12(10-13-6-8-14(20)9-7-13)21-17(23)11-22-18(24)15-4-2-3-5-16(15)19(22)25/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,21,23).
What are the key properties of N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 407.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 55716886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).