2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid

C10H10BrClO2 — CID 25169539

IUPAC2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(Cl)ccc1CBr
InChIInChI=1S/C10H10BrClO2/c1-6(10(13)14)9-4-8(12)3-2-7(9)5-11/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyCKQOIGPPKWZNJL-UHFFFAOYSA-N
MW277.55 g/mol
LogP3.42
Rot. Bonds3

About 2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid

2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid (PubChem CID 25169539) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid
PubChem CID25169539
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(Cl)ccc1CBr
InChIInChI=1S/C10H10BrClO2/c1-6(10(13)14)9-4-8(12)3-2-7(9)5-11/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyCKQOIGPPKWZNJL-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[2-(aminomethyl)-5-chlorophenyl]pentan-3-one
CID 151068715
2-(5-chloro-2-methylsulfonylphenyl)propanoic acid
CID 117411443
2-(2,5-dichloro-3-fluorophenyl)propanoic acid
CID 117345921
2-(2-ethyl-5-propan-2-ylphenyl)propanoic acid
CID 117314723
2-(2-bromo-5-chlorophenyl)-2-(propan-2-ylamino)acetic acid
CID 66155862
2-bromo-1-[2-(bromomethyl)-4-chlorophenyl]propan-1-one
CID 130779133
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
2-(5-chloro-1-methylindol-3-yl)propanoic acid
CID 18175124
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81008936
1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one
CID 130864232
2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid
CID 134658394

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid?
The IUPAC name of 2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid (CID 25169539) is 2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid.
What is the SMILES notation for 2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid?
The canonical SMILES for 2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid is CC(C(=O)O)c1cc(Cl)ccc1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid?
The InChIKey is CKQOIGPPKWZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-6(10(13)14)9-4-8(12)3-2-7(9)5-11/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of 2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid?
2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid has a molecular weight of 277.55 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid is sourced from PubChem (CID 25169539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).