3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid

C10H10BrClO2 — CID 82054766

IUPAC3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid
SMILESCc1cc(CC(Cl)C(=O)O)ccc1Br
InChIInChI=1S/C10H10BrClO2/c1-6-4-7(2-3-8(6)11)5-9(12)10(13)14/h2-4,9H,5H2,1H3,(H,13,14)
InChIKeyLKGOAUIMFQXVED-UHFFFAOYSA-N
MW277.55 g/mol
LogP2.99
Rot. Bonds3

About 3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid

3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid (PubChem CID 82054766) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid
PubChem CID82054766
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid
SMILESCc1cc(CC(Cl)C(=O)O)ccc1Br
InChIInChI=1S/C10H10BrClO2/c1-6-4-7(2-3-8(6)11)5-9(12)10(13)14/h2-4,9H,5H2,1H3,(H,13,14)
InChIKeyLKGOAUIMFQXVED-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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

4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one
CID 82054755
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
3-(4-bromo-3-methylphenyl)-2-methylpropanal
CID 91884262
2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid
CID 66479518
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
CID 107618014
3-(4-bromo-3-chlorophenyl)-2-methylpropanoic acid
CID 83745272
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
1-bromo-4-(2-bromoethyl)-2-methylbenzene
CID 66480318
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid (CID 82054766) is 3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid is Cc1cc(CC(Cl)C(=O)O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid?
The InChIKey is LKGOAUIMFQXVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-6-4-7(2-3-8(6)11)5-9(12)10(13)14/h2-4,9H,5H2,1H3,(H,13,14).
What are the key properties of 3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid?
3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid has a molecular weight of 277.55 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid is sourced from PubChem (CID 82054766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).