methyl 6-bromo-3H-isoindole-5-carboxylate

C10H8BrNO2 — CID 157118255

IUPACmethyl 6-bromo-3H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1Br)C=NC2
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)8-2-6-4-12-5-7(6)3-9(8)11/h2-3,5H,4H2,1H3
InChIKeyDISBDJWOBAIMHG-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.17
Rot. Bonds1

About methyl 6-bromo-3H-isoindole-5-carboxylate

methyl 6-bromo-3H-isoindole-5-carboxylate (PubChem CID 157118255) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is methyl 6-bromo-3H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3H-isoindole-5-carboxylate
PubChem CID157118255
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Namemethyl 6-bromo-3H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1Br)C=NC2
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)8-2-6-4-12-5-7(6)3-9(8)11/h2-3,5H,4H2,1H3
InChIKeyDISBDJWOBAIMHG-UHFFFAOYSA-N
XLogP2.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 5-bromo-2-iodopyridine-4-carboxylate
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methyl 5-bromo-2-chloropyridine-4-carboxylate
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methyl 2-bromo-4-formyl-5-hydroxybenzoate
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methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3H-isoindole-5-carboxylate?
The IUPAC name of methyl 6-bromo-3H-isoindole-5-carboxylate (CID 157118255) is methyl 6-bromo-3H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 6-bromo-3H-isoindole-5-carboxylate?
The canonical SMILES for methyl 6-bromo-3H-isoindole-5-carboxylate is COC(=O)c1cc2c(cc1Br)C=NC2.
What is the InChIKey of methyl 6-bromo-3H-isoindole-5-carboxylate?
The InChIKey is DISBDJWOBAIMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-10(13)8-2-6-4-12-5-7(6)3-9(8)11/h2-3,5H,4H2,1H3.
What are the key properties of methyl 6-bromo-3H-isoindole-5-carboxylate?
methyl 6-bromo-3H-isoindole-5-carboxylate has a molecular weight of 254.08 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3H-isoindole-5-carboxylate is sourced from PubChem (CID 157118255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).