1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide

C18H21BrN2O3 — CID 19003320

IUPAC1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide
SMILESCC1(C)CC(N2C(=O)c3ccc(C(=O)Br)cc3C2=O)CC(C)(C)N1
InChIInChI=1S/C18H21BrN2O3/c1-17(2)8-11(9-18(3,4)20-17)21-15(23)12-6-5-10(14(19)22)7-13(12)16(21)24/h5-7,11,20H,8-9H2,1-4H3
InChIKeyCPAMOTFAOFLDBS-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.13
Rot. Bonds2

About 1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide

1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide (PubChem CID 19003320) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide.

Molecular Properties

Compound Name1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide
PubChem CID19003320
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide
SMILESCC1(C)CC(N2C(=O)c3ccc(C(=O)Br)cc3C2=O)CC(C)(C)N1
InChIInChI=1S/C18H21BrN2O3/c1-17(2)8-11(9-18(3,4)20-17)21-15(23)12-6-5-10(14(19)22)7-13(12)16(21)24/h5-7,11,20H,8-9H2,1-4H3
InChIKeyCPAMOTFAOFLDBS-UHFFFAOYSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide?
The IUPAC name of 1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide (CID 19003320) is 1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide.
What is the SMILES notation for 1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide?
The canonical SMILES for 1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide is CC1(C)CC(N2C(=O)c3ccc(C(=O)Br)cc3C2=O)CC(C)(C)N1.
What is the InChIKey of 1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide?
The InChIKey is CPAMOTFAOFLDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-17(2)8-11(9-18(3,4)20-17)21-15(23)12-6-5-10(14(19)22)7-13(12)16(21)24/h5-7,11,20H,8-9H2,1-4H3.
What are the key properties of 1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide?
1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide has a molecular weight of 393.28 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)isoindole-5-carbonyl bromide is sourced from PubChem (CID 19003320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).