methyl 2-bromo-3-(2,5-dichloroanilino)propanoate

C10H10BrCl2NO2 — CID 103231418

IUPACmethyl 2-bromo-3-(2,5-dichloroanilino)propanoate
SMILESCOC(=O)C(Br)CNc1cc(Cl)ccc1Cl
InChIInChI=1S/C10H10BrCl2NO2/c1-16-10(15)7(11)5-14-9-4-6(12)2-3-8(9)13/h2-4,7,14H,5H2,1H3
InChIKeySBSAFPUIBZHZLT-UHFFFAOYSA-N
MW327.01 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-bromo-3-(2,5-dichloroanilino)propanoate

methyl 2-bromo-3-(2,5-dichloroanilino)propanoate (PubChem CID 103231418) has the molecular formula C10H10BrCl2NO2 and a molecular weight of 327.01 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,5-dichloroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,5-dichloroanilino)propanoate
PubChem CID103231418
Molecular FormulaC10H10BrCl2NO2
Molecular Weight327.01 g/mol
Exact Mass324.93
IUPAC Namemethyl 2-bromo-3-(2,5-dichloroanilino)propanoate
SMILESCOC(=O)C(Br)CNc1cc(Cl)ccc1Cl
InChIInChI=1S/C10H10BrCl2NO2/c1-16-10(15)7(11)5-14-9-4-6(12)2-3-8(9)13/h2-4,7,14H,5H2,1H3
InChIKeySBSAFPUIBZHZLT-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.01
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate
CID 103265018
methyl 2-bromo-3-(3,4-dichloroanilino)propanoate
CID 103233555
methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate
CID 103492200
methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 103233959
methyl 2-bromo-3-(3,4-difluoroanilino)propanoate
CID 103234037
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 103492691
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
1-(2,5-dichloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989019
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
(2S)-2-bromo-N-(2,5-dichlorophenyl)propanamide
CID 94831435
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 103493751

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,5-dichloroanilino)propanoate?
The IUPAC name of methyl 2-bromo-3-(2,5-dichloroanilino)propanoate (CID 103231418) is methyl 2-bromo-3-(2,5-dichloroanilino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2,5-dichloroanilino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2,5-dichloroanilino)propanoate is COC(=O)C(Br)CNc1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-bromo-3-(2,5-dichloroanilino)propanoate?
The InChIKey is SBSAFPUIBZHZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl2NO2/c1-16-10(15)7(11)5-14-9-4-6(12)2-3-8(9)13/h2-4,7,14H,5H2,1H3.
What are the key properties of methyl 2-bromo-3-(2,5-dichloroanilino)propanoate?
methyl 2-bromo-3-(2,5-dichloroanilino)propanoate has a molecular weight of 327.01 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2,5-dichloroanilino)propanoate is sourced from PubChem (CID 103231418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).