2-(2-bromo-5-cyanophenyl)acetic acid

C9H6BrNO2 — CID 91882194

IUPAC2-(2-bromo-5-cyanophenyl)acetic acid
SMILESN#Cc1ccc(Br)c(CC(=O)O)c1
InChIInChI=1S/C9H6BrNO2/c10-8-2-1-6(5-11)3-7(8)4-9(12)13/h1-3H,4H2,(H,12,13)
InChIKeyHILZFWMYFSDSIR-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.95
Rot. Bonds2

About 2-(2-bromo-5-cyanophenyl)acetic acid

2-(2-bromo-5-cyanophenyl)acetic acid (PubChem CID 91882194) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 2-(2-bromo-5-cyanophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-5-cyanophenyl)acetic acid
PubChem CID91882194
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name2-(2-bromo-5-cyanophenyl)acetic acid
SMILESN#Cc1ccc(Br)c(CC(=O)O)c1
InChIInChI=1S/C9H6BrNO2/c10-8-2-1-6(5-11)3-7(8)4-9(12)13/h1-3H,4H2,(H,12,13)
InChIKeyHILZFWMYFSDSIR-UHFFFAOYSA-N
XLogP1.95
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-5-cyanophenyl)propanoic acid
CID 130822902
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
2-(2-bromo-5-hydroxyphenyl)acetic acid
CID 57257821
2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
CID 119012528
2-(3-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 91902746
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
3-[(benzylamino)methyl]-4-bromobenzonitrile
CID 67212465
2-(5-cyano-1H-indol-2-yl)acetic acid
CID 131305080
3-(2-bromo-4-cyanophenoxy)propanoic acid
CID 175668379
3-benzoyl-4-bromobenzonitrile
CID 91883965
(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
CID 118997820
4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid
CID 158168826

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-cyanophenyl)acetic acid?
The IUPAC name of 2-(2-bromo-5-cyanophenyl)acetic acid (CID 91882194) is 2-(2-bromo-5-cyanophenyl)acetic acid.
What is the SMILES notation for 2-(2-bromo-5-cyanophenyl)acetic acid?
The canonical SMILES for 2-(2-bromo-5-cyanophenyl)acetic acid is N#Cc1ccc(Br)c(CC(=O)O)c1.
What is the InChIKey of 2-(2-bromo-5-cyanophenyl)acetic acid?
The InChIKey is HILZFWMYFSDSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-8-2-1-6(5-11)3-7(8)4-9(12)13/h1-3H,4H2,(H,12,13).
What are the key properties of 2-(2-bromo-5-cyanophenyl)acetic acid?
2-(2-bromo-5-cyanophenyl)acetic acid has a molecular weight of 240.06 g/mol, XLogP of 1.95, 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-cyanophenyl)acetic acid is sourced from PubChem (CID 91882194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).