2-(4-bromo-2-cyanophenoxy)butanoic acid

C11H10BrNO3 — CID 83145907

IUPAC2-(4-bromo-2-cyanophenoxy)butanoic acid
SMILESCCC(Oc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C11H10BrNO3/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-5,9H,2H2,1H3,(H,14,15)
InChIKeyHTNVMGFZAQRURC-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.56
Rot. Bonds4

About 2-(4-bromo-2-cyanophenoxy)butanoic acid

2-(4-bromo-2-cyanophenoxy)butanoic acid (PubChem CID 83145907) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanophenoxy)butanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyanophenoxy)butanoic acid
PubChem CID83145907
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name2-(4-bromo-2-cyanophenoxy)butanoic acid
SMILESCCC(Oc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C11H10BrNO3/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-5,9H,2H2,1H3,(H,14,15)
InChIKeyHTNVMGFZAQRURC-UHFFFAOYSA-N
XLogP2.56
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
2-(4-bromo-2-cyanophenoxy)-N-pentan-3-ylpropanamide
CID 83145925
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid
CID 57100137
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate
CID 90986250
2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide
CID 83145468
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867
3-(4-bromo-2-cyanophenoxy)-2-methylpropanamide
CID 83144792
2-(2-bromophenoxy)butanoic acid
CID 18786119

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanophenoxy)butanoic acid?
The IUPAC name of 2-(4-bromo-2-cyanophenoxy)butanoic acid (CID 83145907) is 2-(4-bromo-2-cyanophenoxy)butanoic acid.
What is the SMILES notation for 2-(4-bromo-2-cyanophenoxy)butanoic acid?
The canonical SMILES for 2-(4-bromo-2-cyanophenoxy)butanoic acid is CCC(Oc1ccc(Br)cc1C#N)C(=O)O.
What is the InChIKey of 2-(4-bromo-2-cyanophenoxy)butanoic acid?
The InChIKey is HTNVMGFZAQRURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-5,9H,2H2,1H3,(H,14,15).
What are the key properties of 2-(4-bromo-2-cyanophenoxy)butanoic acid?
2-(4-bromo-2-cyanophenoxy)butanoic acid has a molecular weight of 284.11 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanophenoxy)butanoic acid is sourced from PubChem (CID 83145907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).