5-bromo-2-(3-cyanophenoxy)benzoic acid

C14H8BrNO3 — CID 114061355

IUPAC5-bromo-2-(3-cyanophenoxy)benzoic acid
SMILESN#Cc1cccc(Oc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C14H8BrNO3/c15-10-4-5-13(12(7-10)14(17)18)19-11-3-1-2-9(6-11)8-16/h1-7H,(H,17,18)
InChIKeyQCDLFCHJKUCRSA-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.81
Rot. Bonds3

About 5-bromo-2-(3-cyanophenoxy)benzoic acid

5-bromo-2-(3-cyanophenoxy)benzoic acid (PubChem CID 114061355) has the molecular formula C14H8BrNO3 and a molecular weight of 318.13 g/mol. Its IUPAC name is 5-bromo-2-(3-cyanophenoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3-cyanophenoxy)benzoic acid
PubChem CID114061355
Molecular FormulaC14H8BrNO3
Molecular Weight318.13 g/mol
Exact Mass316.97
IUPAC Name5-bromo-2-(3-cyanophenoxy)benzoic acid
SMILESN#Cc1cccc(Oc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C14H8BrNO3/c15-10-4-5-13(12(7-10)14(17)18)19-11-3-1-2-9(6-11)8-16/h1-7H,(H,17,18)
InChIKeyQCDLFCHJKUCRSA-UHFFFAOYSA-N
XLogP3.81
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyanophenoxy)naphthalene-1-carboxylic acid
CID 174753689
5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid
CID 107730249
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
2-(3-cyanophenoxy)benzenecarbothioic S-acid
CID 175378673
3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688
2-amino-3-(3-cyanophenoxy)benzamide
CID 113333275
6-(3-cyanophenoxy)-2-ethylpyridine-3-carboxylic acid
CID 134204717
4-bromo-2-(3-methylphenoxy)benzoic acid
CID 43364853
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-cyanophenoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(3-cyanophenoxy)benzoic acid (CID 114061355) is 5-bromo-2-(3-cyanophenoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3-cyanophenoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(3-cyanophenoxy)benzoic acid is N#Cc1cccc(Oc2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-(3-cyanophenoxy)benzoic acid?
The InChIKey is QCDLFCHJKUCRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO3/c15-10-4-5-13(12(7-10)14(17)18)19-11-3-1-2-9(6-11)8-16/h1-7H,(H,17,18).
What are the key properties of 5-bromo-2-(3-cyanophenoxy)benzoic acid?
5-bromo-2-(3-cyanophenoxy)benzoic acid has a molecular weight of 318.13 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-cyanophenoxy)benzoic acid is sourced from PubChem (CID 114061355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).