(1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate

C14H14BrNO4 — CID 54296614

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate
SMILESCC(C)C(Br)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14BrNO4/c1-8(2)11(15)14(19)20-7-16-12(17)9-5-3-4-6-10(9)13(16)18/h3-6,8,11H,7H2,1-2H3
InChIKeySBFGXMWPHAWCDJ-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.20
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate

(1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate (PubChem CID 54296614) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate
PubChem CID54296614
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate
SMILESCC(C)C(Br)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14BrNO4/c1-8(2)11(15)14(19)20-7-16-12(17)9-5-3-4-6-10(9)13(16)18/h3-6,8,11H,7H2,1-2H3
InChIKeySBFGXMWPHAWCDJ-UHFFFAOYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate (CID 54296614) is (1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate is CC(C)C(Br)C(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate?
The InChIKey is SBFGXMWPHAWCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-8(2)11(15)14(19)20-7-16-12(17)9-5-3-4-6-10(9)13(16)18/h3-6,8,11H,7H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate?
(1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate has a molecular weight of 340.17 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate is sourced from PubChem (CID 54296614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).