3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid

C10H12BrNO2 — CID 104800649

IUPAC3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO2/c1-10(2,9(13)14)4-7-3-8(11)6-12-5-7/h3,5-6H,4H2,1-2H3,(H,13,14)
InChIKeyKEUNCIQFRPUJSW-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.50
Rot. Bonds3

About 3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid

3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid (PubChem CID 104800649) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid
PubChem CID104800649
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO2/c1-10(2,9(13)14)4-7-3-8(11)6-12-5-7/h3,5-6H,4H2,1-2H3,(H,13,14)
InChIKeyKEUNCIQFRPUJSW-UHFFFAOYSA-N
XLogP2.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid (CID 104800649) is 3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cncc(Br)c1)C(=O)O.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid?
The InChIKey is KEUNCIQFRPUJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-10(2,9(13)14)4-7-3-8(11)6-12-5-7/h3,5-6H,4H2,1-2H3,(H,13,14).
What are the key properties of 3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid?
3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid has a molecular weight of 258.11 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 104800649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).