2-(2-bromo-5-cyano-3-methylphenyl)acetic acid

C10H8BrNO2 — CID 119012528

IUPAC2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
SMILESCc1cc(C#N)cc(CC(=O)O)c1Br
InChIInChI=1S/C10H8BrNO2/c1-6-2-7(5-12)3-8(10(6)11)4-9(13)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeyLJEGSHLRHRPRQN-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.26
Rot. Bonds2

About 2-(2-bromo-5-cyano-3-methylphenyl)acetic acid

2-(2-bromo-5-cyano-3-methylphenyl)acetic acid (PubChem CID 119012528) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 2-(2-bromo-5-cyano-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
PubChem CID119012528
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
SMILESCc1cc(C#N)cc(CC(=O)O)c1Br
InChIInChI=1S/C10H8BrNO2/c1-6-2-7(5-12)3-8(10(6)11)4-9(13)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeyLJEGSHLRHRPRQN-UHFFFAOYSA-N
XLogP2.26
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
CID 131567743
2-(2-chloro-4-cyano-6-methylphenyl)acetic acid
CID 119008534
2-(3-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 91902746
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
methyl 2-[2-bromo-5-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638894
2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid
CID 119005976
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
2-[2-(bromomethyl)-4-cyano-6-sulfanylphenyl]acetic acid
CID 134640261
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid
CID 118995037

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-cyano-3-methylphenyl)acetic acid?
The IUPAC name of 2-(2-bromo-5-cyano-3-methylphenyl)acetic acid (CID 119012528) is 2-(2-bromo-5-cyano-3-methylphenyl)acetic acid.
What is the SMILES notation for 2-(2-bromo-5-cyano-3-methylphenyl)acetic acid?
The canonical SMILES for 2-(2-bromo-5-cyano-3-methylphenyl)acetic acid is Cc1cc(C#N)cc(CC(=O)O)c1Br.
What is the InChIKey of 2-(2-bromo-5-cyano-3-methylphenyl)acetic acid?
The InChIKey is LJEGSHLRHRPRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-6-2-7(5-12)3-8(10(6)11)4-9(13)14/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 2-(2-bromo-5-cyano-3-methylphenyl)acetic acid?
2-(2-bromo-5-cyano-3-methylphenyl)acetic acid has a molecular weight of 254.08 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-cyano-3-methylphenyl)acetic acid is sourced from PubChem (CID 119012528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).