(2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid

C8H5BrN2O2 — CID 86339070

IUPAC(2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid
SMILESN#C[C@H](C(=O)O)c1ccc(Br)cn1
InChIInChI=1S/C8H5BrN2O2/c9-5-1-2-7(11-4-5)6(3-10)8(12)13/h1-2,4,6H,(H,12,13)/t6-/m0/s1
InChIKeyFFKSQLVRSCMRII-LURJTMIESA-N
MW241.04 g/mol
LogP1.54
Rot. Bonds2

About (2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid

(2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid (PubChem CID 86339070) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is (2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid.

Molecular Properties

Compound Name(2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid
PubChem CID86339070
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Name(2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid
SMILESN#C[C@H](C(=O)O)c1ccc(Br)cn1
InChIInChI=1S/C8H5BrN2O2/c9-5-1-2-7(11-4-5)6(3-10)8(12)13/h1-2,4,6H,(H,12,13)/t6-/m0/s1
InChIKeyFFKSQLVRSCMRII-LURJTMIESA-N
XLogP1.54
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid?
The IUPAC name of (2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid (CID 86339070) is (2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid.
What is the SMILES notation for (2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid?
The canonical SMILES for (2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid is N#C[C@H](C(=O)O)c1ccc(Br)cn1.
What is the InChIKey of (2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid?
The InChIKey is FFKSQLVRSCMRII-LURJTMIESA-N. The full InChI is InChI=1S/C8H5BrN2O2/c9-5-1-2-7(11-4-5)6(3-10)8(12)13/h1-2,4,6H,(H,12,13)/t6-/m0/s1.
What are the key properties of (2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid?
(2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid has a molecular weight of 241.04 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid is sourced from PubChem (CID 86339070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).