3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid

C11H10BrNO2 — CID 67148062

IUPAC3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid
SMILESCC(C#N)(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H10BrNO2/c1-11(7-13,10(14)15)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,14,15)
InChIKeyMUDGGBFHFKBANZ-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.61
Rot. Bonds3

About 3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid

3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid (PubChem CID 67148062) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid
PubChem CID67148062
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid
SMILESCC(C#N)(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H10BrNO2/c1-11(7-13,10(14)15)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,14,15)
InChIKeyMUDGGBFHFKBANZ-UHFFFAOYSA-N
XLogP2.61
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid (CID 67148062) is 3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid is CC(C#N)(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid?
The InChIKey is MUDGGBFHFKBANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-11(7-13,10(14)15)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid?
3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid has a molecular weight of 268.11 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-cyano-2-methylpropanoic acid is sourced from PubChem (CID 67148062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).