benzyl 5-bromoisoindole-2-carboxylate

C16H12BrNO2 — CID 90271485

IUPACbenzyl 5-bromoisoindole-2-carboxylate
SMILESO=C(OCc1ccccc1)n1cc2ccc(Br)cc2c1
InChIInChI=1S/C16H12BrNO2/c17-15-7-6-13-9-18(10-14(13)8-15)16(19)20-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyLXAKHERUWWBBMR-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.59
Rot. Bonds2

About benzyl 5-bromoisoindole-2-carboxylate

benzyl 5-bromoisoindole-2-carboxylate (PubChem CID 90271485) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is benzyl 5-bromoisoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-bromoisoindole-2-carboxylate
PubChem CID90271485
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Namebenzyl 5-bromoisoindole-2-carboxylate
SMILESO=C(OCc1ccccc1)n1cc2ccc(Br)cc2c1
InChIInChI=1S/C16H12BrNO2/c17-15-7-6-13-9-18(10-14(13)8-15)16(19)20-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyLXAKHERUWWBBMR-UHFFFAOYSA-N
XLogP4.59
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-bromoisoindole-2-carboxylate?
The IUPAC name of benzyl 5-bromoisoindole-2-carboxylate (CID 90271485) is benzyl 5-bromoisoindole-2-carboxylate.
What is the SMILES notation for benzyl 5-bromoisoindole-2-carboxylate?
The canonical SMILES for benzyl 5-bromoisoindole-2-carboxylate is O=C(OCc1ccccc1)n1cc2ccc(Br)cc2c1.
What is the InChIKey of benzyl 5-bromoisoindole-2-carboxylate?
The InChIKey is LXAKHERUWWBBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c17-15-7-6-13-9-18(10-14(13)8-15)16(19)20-11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of benzyl 5-bromoisoindole-2-carboxylate?
benzyl 5-bromoisoindole-2-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-bromoisoindole-2-carboxylate is sourced from PubChem (CID 90271485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).