2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one

C15H11BrClNO — CID 66608189

IUPAC2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C15H11BrClNO/c16-12-5-6-14(17)11(7-12)9-18-8-10-3-1-2-4-13(10)15(18)19/h1-7H,8-9H2
InChIKeyAQLOTCTZXPCAJL-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.26
Rot. Bonds2

About 2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one

2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 66608189) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one
PubChem CID66608189
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C15H11BrClNO/c16-12-5-6-14(17)11(7-12)9-18-8-10-3-1-2-4-13(10)15(18)19/h1-7H,8-9H2
InChIKeyAQLOTCTZXPCAJL-UHFFFAOYSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one (CID 66608189) is 2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1Cc1cc(Br)ccc1Cl.
What is the InChIKey of 2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is AQLOTCTZXPCAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c16-12-5-6-14(17)11(7-12)9-18-8-10-3-1-2-4-13(10)15(18)19/h1-7H,8-9H2.
What are the key properties of 2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one?
2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 336.62 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 66608189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).