5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one

C11H11Br2NO — CID 138981438

IUPAC5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(CBr)c(CBr)cc2C1=O
InChIInChI=1S/C11H11Br2NO/c1-14-6-9-2-7(4-12)8(5-13)3-10(9)11(14)15/h2-3H,4-6H2,1H3
InChIKeyCJVIOJRAEYGMGS-UHFFFAOYSA-N
MW333.02 g/mol
LogP3.06
Rot. Bonds2

About 5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one

5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one (PubChem CID 138981438) has the molecular formula C11H11Br2NO and a molecular weight of 333.02 g/mol. Its IUPAC name is 5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one
PubChem CID138981438
Molecular FormulaC11H11Br2NO
Molecular Weight333.02 g/mol
Exact Mass330.92
IUPAC Name5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(CBr)c(CBr)cc2C1=O
InChIInChI=1S/C11H11Br2NO/c1-14-6-9-2-7(4-12)8(5-13)3-10(9)11(14)15/h2-3H,4-6H2,1H3
InChIKeyCJVIOJRAEYGMGS-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.02
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one (CID 138981438) is 5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one is CN1Cc2cc(CBr)c(CBr)cc2C1=O.
What is the InChIKey of 5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one?
The InChIKey is CJVIOJRAEYGMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO/c1-14-6-9-2-7(4-12)8(5-13)3-10(9)11(14)15/h2-3H,4-6H2,1H3.
What are the key properties of 5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one?
5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one has a molecular weight of 333.02 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 138981438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).