4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid

C15H10BrNO3 — CID 62308543

IUPAC4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
SMILESCc1ccc(C#N)c(Oc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H10BrNO3/c1-9-2-3-10(8-17)13(6-9)20-14-7-11(16)4-5-12(14)15(18)19/h2-7H,1H3,(H,18,19)
InChIKeyOQERETACWJRTNY-UHFFFAOYSA-N
MW332.15 g/mol
LogP4.12
Rot. Bonds3

About 4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid

4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid (PubChem CID 62308543) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is 4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
PubChem CID62308543
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Name4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
SMILESCc1ccc(C#N)c(Oc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H10BrNO3/c1-9-2-3-10(8-17)13(6-9)20-14-7-11(16)4-5-12(14)15(18)19/h2-7H,1H3,(H,18,19)
InChIKeyOQERETACWJRTNY-UHFFFAOYSA-N
XLogP4.12
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
4-bromo-2-(5-chloro-2-cyanophenoxy)benzoic acid
CID 63082119
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid
CID 81301510
2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 62944909
2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
CID 63512756
4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 114902358
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
2-(2-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 63092790
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid
CID 62683663
4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
CID 114902345

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid (CID 62308543) is 4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid is Cc1ccc(C#N)c(Oc2cc(Br)ccc2C(=O)O)c1.
What is the InChIKey of 4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid?
The InChIKey is OQERETACWJRTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c1-9-2-3-10(8-17)13(6-9)20-14-7-11(16)4-5-12(14)15(18)19/h2-7H,1H3,(H,18,19).
What are the key properties of 4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid?
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid has a molecular weight of 332.15 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid is sourced from PubChem (CID 62308543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).