2-(3-bromo-4-cyanophenoxy)benzoic acid

C14H8BrNO3 — CID 107281295

IUPAC2-(3-bromo-4-cyanophenoxy)benzoic acid
SMILESN#Cc1ccc(Oc2ccccc2C(=O)O)cc1Br
InChIInChI=1S/C14H8BrNO3/c15-12-7-10(6-5-9(12)8-16)19-13-4-2-1-3-11(13)14(17)18/h1-7H,(H,17,18)
InChIKeyVVZKOXHKFDZPNO-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.81
Rot. Bonds3

About 2-(3-bromo-4-cyanophenoxy)benzoic acid

2-(3-bromo-4-cyanophenoxy)benzoic acid (PubChem CID 107281295) has the molecular formula C14H8BrNO3 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-(3-bromo-4-cyanophenoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyanophenoxy)benzoic acid
PubChem CID107281295
Molecular FormulaC14H8BrNO3
Molecular Weight318.13 g/mol
Exact Mass316.97
IUPAC Name2-(3-bromo-4-cyanophenoxy)benzoic acid
SMILESN#Cc1ccc(Oc2ccccc2C(=O)O)cc1Br
InChIInChI=1S/C14H8BrNO3/c15-12-7-10(6-5-9(12)8-16)19-13-4-2-1-3-11(13)14(17)18/h1-7H,(H,17,18)
InChIKeyVVZKOXHKFDZPNO-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

N-[2-(3-bromo-4-cyanophenoxy)phenyl]acetamide
CID 107276937
2-bromo-4-(2-chlorophenoxy)benzonitrile
CID 107276919
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924
2-bromo-4-naphthalen-1-yloxybenzonitrile
CID 107276928
2-bromo-4-[2-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107712390
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
2-bromo-4-(2-methoxyphenoxy)benzoic acid
CID 107282440
4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
CID 107280439
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
2-(4-nitrophenoxy)benzoic acid
CID 139059188
benzoic acid;2-phenoxybenzoic acid
CID 160712085
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyanophenoxy)benzoic acid?
The IUPAC name of 2-(3-bromo-4-cyanophenoxy)benzoic acid (CID 107281295) is 2-(3-bromo-4-cyanophenoxy)benzoic acid.
What is the SMILES notation for 2-(3-bromo-4-cyanophenoxy)benzoic acid?
The canonical SMILES for 2-(3-bromo-4-cyanophenoxy)benzoic acid is N#Cc1ccc(Oc2ccccc2C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-cyanophenoxy)benzoic acid?
The InChIKey is VVZKOXHKFDZPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO3/c15-12-7-10(6-5-9(12)8-16)19-13-4-2-1-3-11(13)14(17)18/h1-7H,(H,17,18).
What are the key properties of 2-(3-bromo-4-cyanophenoxy)benzoic acid?
2-(3-bromo-4-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 2-(3-bromo-4-cyanophenoxy)benzoic acid is sourced from PubChem (CID 107281295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).