3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid

C15H16BrNO4 — CID 102766198

IUPAC3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid
SMILESCC1(C)CC(=O)N(Cc2ccc(C(=O)O)cc2Br)C(=O)C1
InChIInChI=1S/C15H16BrNO4/c1-15(2)6-12(18)17(13(19)7-15)8-10-4-3-9(14(20)21)5-11(10)16/h3-5H,6-8H2,1-2H3,(H,20,21)
InChIKeyNZOJGIJGOLSDCE-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.82
Rot. Bonds3

About 3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid

3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid (PubChem CID 102766198) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid
PubChem CID102766198
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid
SMILESCC1(C)CC(=O)N(Cc2ccc(C(=O)O)cc2Br)C(=O)C1
InChIInChI=1S/C15H16BrNO4/c1-15(2)6-12(18)17(13(19)7-15)8-10-4-3-9(14(20)21)5-11(10)16/h3-5H,6-8H2,1-2H3,(H,20,21)
InChIKeyNZOJGIJGOLSDCE-UHFFFAOYSA-N
XLogP2.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.82
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 3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid (CID 102766198) is 3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid is CC1(C)CC(=O)N(Cc2ccc(C(=O)O)cc2Br)C(=O)C1.
What is the InChIKey of 3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid?
The InChIKey is NZOJGIJGOLSDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-15(2)6-12(18)17(13(19)7-15)8-10-4-3-9(14(20)21)5-11(10)16/h3-5H,6-8H2,1-2H3,(H,20,21).
What are the key properties of 3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid?
3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 102766198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).