2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid

C10H7BrClNO2 — CID 131555683

IUPAC2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
SMILESN#Cc1ccc(CCl)c(CC(=O)O)c1Br
InChIInChI=1S/C10H7BrClNO2/c11-10-7(5-13)2-1-6(4-12)8(10)3-9(14)15/h1-2H,3-4H2,(H,14,15)
InChIKeyDMZGNBBZFSSHTD-UHFFFAOYSA-N
MW288.53 g/mol
LogP2.69
Rot. Bonds3

About 2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid

2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid (PubChem CID 131555683) has the molecular formula C10H7BrClNO2 and a molecular weight of 288.53 g/mol. Its IUPAC name is 2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
PubChem CID131555683
Molecular FormulaC10H7BrClNO2
Molecular Weight288.53 g/mol
Exact Mass286.93
IUPAC Name2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
SMILESN#Cc1ccc(CCl)c(CC(=O)O)c1Br
InChIInChI=1S/C10H7BrClNO2/c11-10-7(5-13)2-1-6(4-12)8(10)3-9(14)15/h1-2H,3-4H2,(H,14,15)
InChIKeyDMZGNBBZFSSHTD-UHFFFAOYSA-N
XLogP2.69
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-6-chloro-3-cyanophenyl)acetic acid
CID 119021333
2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
CID 134640354
2-(2,6-dibromo-3-cyanophenyl)acetic acid
CID 130848799
2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid
CID 131393292
2-[2-chloro-3-(chloromethyl)-4-cyanophenyl]acetic acid
CID 131469105
2-(2-bromo-3-cyano-6-formylphenyl)acetic acid
CID 119021513
2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
CID 119005861
2-[2-bromo-3-(bromomethyl)-6-cyanophenyl]acetic acid
CID 131471476
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
2-(2-bromo-4-cyano-3-fluorophenyl)acetic acid
CID 118999427
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid?
The IUPAC name of 2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid (CID 131555683) is 2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid?
The canonical SMILES for 2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid is N#Cc1ccc(CCl)c(CC(=O)O)c1Br.
What is the InChIKey of 2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid?
The InChIKey is DMZGNBBZFSSHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO2/c11-10-7(5-13)2-1-6(4-12)8(10)3-9(14)15/h1-2H,3-4H2,(H,14,15).
What are the key properties of 2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid?
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid has a molecular weight of 288.53 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid is sourced from PubChem (CID 131555683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).