2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid

C10H8BrNO3 — CID 131321390

IUPAC2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
SMILESCOc1cc(Br)c(C#N)cc1CC(=O)O
InChIInChI=1S/C10H8BrNO3/c1-15-9-4-8(11)7(5-12)2-6(9)3-10(13)14/h2,4H,3H2,1H3,(H,13,14)
InChIKeyOZKUAOUQJVOBIS-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.96
Rot. Bonds3

About 2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid

2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid (PubChem CID 131321390) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
PubChem CID131321390
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
SMILESCOc1cc(Br)c(C#N)cc1CC(=O)O
InChIInChI=1S/C10H8BrNO3/c1-15-9-4-8(11)7(5-12)2-6(9)3-10(13)14/h2,4H,3H2,1H3,(H,13,14)
InChIKeyOZKUAOUQJVOBIS-UHFFFAOYSA-N
XLogP1.96
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-cyano-4-methoxyphenyl)acetic acid
CID 131321386
2-(4-bromo-5-cyano-2-hydroxyphenyl)acetic acid
CID 118804843
2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid
CID 131551947
(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
(5-bromo-4-cyano-2-methoxyphenyl) benzoate
CID 19617552
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
CID 171014235
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849
2-(3-bromo-6-cyano-2-methoxyphenyl)acetic acid
CID 131336345
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid?
The IUPAC name of 2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid (CID 131321390) is 2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid is COc1cc(Br)c(C#N)cc1CC(=O)O.
What is the InChIKey of 2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid?
The InChIKey is OZKUAOUQJVOBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-15-9-4-8(11)7(5-12)2-6(9)3-10(13)14/h2,4H,3H2,1H3,(H,13,14).
What are the key properties of 2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid?
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid has a molecular weight of 270.08 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid is sourced from PubChem (CID 131321390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).