2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid

C12H16BrNO2 — CID 104800669

IUPAC2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(Cc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-3-4-12(2,11(15)16)6-9-5-10(13)8-14-7-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyUTTJWTCEUHGHBH-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.28
Rot. Bonds5

About 2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid

2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid (PubChem CID 104800669) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid
PubChem CID104800669
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(Cc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-3-4-12(2,11(15)16)6-9-5-10(13)8-14-7-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyUTTJWTCEUHGHBH-UHFFFAOYSA-N
XLogP3.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid (CID 104800669) is 2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid is CCCC(C)(Cc1cncc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid?
The InChIKey is UTTJWTCEUHGHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-4-12(2,11(15)16)6-9-5-10(13)8-14-7-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid?
2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid is sourced from PubChem (CID 104800669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).