methyl 3-(4-bromophenyl)-2-chloropropanoate

C10H10BrClO2 — CID 79021438

IUPACmethyl 3-(4-bromophenyl)-2-chloropropanoate
SMILESCOC(=O)C(Cl)Cc1ccc(Br)cc1
InChIInChI=1S/C10H10BrClO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3
InChIKeyHLARDTPGBDAKJT-UHFFFAOYSA-N
MW277.55 g/mol
LogP2.77
Rot. Bonds3

About methyl 3-(4-bromophenyl)-2-chloropropanoate

methyl 3-(4-bromophenyl)-2-chloropropanoate (PubChem CID 79021438) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-2-chloropropanoate
PubChem CID79021438
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Namemethyl 3-(4-bromophenyl)-2-chloropropanoate
SMILESCOC(=O)C(Cl)Cc1ccc(Br)cc1
InChIInChI=1S/C10H10BrClO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3
InChIKeyHLARDTPGBDAKJT-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl 2-chloro-3-(4-propylphenyl)propanoate
CID 83194984
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
CID 107618014
methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate
CID 79021527
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
CID 158415250
methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
CID 83197622
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
methyl 2-chloro-3-(6-methoxy-3-pyridinyl)propanoate
CID 14444193
methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 155817769

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-2-chloropropanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-2-chloropropanoate (CID 79021438) is methyl 3-(4-bromophenyl)-2-chloropropanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-2-chloropropanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-2-chloropropanoate is COC(=O)C(Cl)Cc1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-2-chloropropanoate?
The InChIKey is HLARDTPGBDAKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3.
What are the key properties of methyl 3-(4-bromophenyl)-2-chloropropanoate?
methyl 3-(4-bromophenyl)-2-chloropropanoate has a molecular weight of 277.55 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-2-chloropropanoate is sourced from PubChem (CID 79021438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).