2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one

C14H10BrFN2O2 — CID 139563717

IUPAC2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1cc(Br)c(F)cn1
InChIInChI=1S/C14H10BrFN2O2/c15-11-5-8(17-6-12(11)16)7-18-13(19)9-3-1-2-4-10(9)14(18)20/h1-6,13,19H,7H2
InChIKeyXMFJIBTXLBDHGO-UHFFFAOYSA-N
MW337.15 g/mol
LogP2.63
Rot. Bonds2

About 2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one

2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 139563717) has the molecular formula C14H10BrFN2O2 and a molecular weight of 337.15 g/mol. Its IUPAC name is 2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID139563717
Molecular FormulaC14H10BrFN2O2
Molecular Weight337.15 g/mol
Exact Mass335.99
IUPAC Name2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1cc(Br)c(F)cn1
InChIInChI=1S/C14H10BrFN2O2/c15-11-5-8(17-6-12(11)16)7-18-13(19)9-3-1-2-4-10(9)14(18)20/h1-6,13,19H,7H2
InChIKeyXMFJIBTXLBDHGO-UHFFFAOYSA-N
XLogP2.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one (CID 139563717) is 2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1Cc1cc(Br)c(F)cn1.
What is the InChIKey of 2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is XMFJIBTXLBDHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O2/c15-11-5-8(17-6-12(11)16)7-18-13(19)9-3-1-2-4-10(9)14(18)20/h1-6,13,19H,7H2.
What are the key properties of 2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one?
2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 337.15 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 139563717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).