methyl 2-bromo-3-(3,4-dichloroanilino)propanoate

C10H10BrCl2NO2 — CID 103233555

IUPACmethyl 2-bromo-3-(3,4-dichloroanilino)propanoate
SMILESCOC(=O)C(Br)CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10BrCl2NO2/c1-16-10(15)7(11)5-14-6-2-3-8(12)9(13)4-6/h2-4,7,14H,5H2,1H3
InChIKeyHTIDIZAKLREFJP-UHFFFAOYSA-N
MW327.01 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-bromo-3-(3,4-dichloroanilino)propanoate

methyl 2-bromo-3-(3,4-dichloroanilino)propanoate (PubChem CID 103233555) has the molecular formula C10H10BrCl2NO2 and a molecular weight of 327.01 g/mol. Its IUPAC name is methyl 2-bromo-3-(3,4-dichloroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3,4-dichloroanilino)propanoate
PubChem CID103233555
Molecular FormulaC10H10BrCl2NO2
Molecular Weight327.01 g/mol
Exact Mass324.93
IUPAC Namemethyl 2-bromo-3-(3,4-dichloroanilino)propanoate
SMILESCOC(=O)C(Br)CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10BrCl2NO2/c1-16-10(15)7(11)5-14-6-2-3-8(12)9(13)4-6/h2-4,7,14H,5H2,1H3
InChIKeyHTIDIZAKLREFJP-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-(3,4-difluoroanilino)propanoate
CID 103234037
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
methyl 2-bromo-3-(2,5-dichloroanilino)propanoate
CID 103231418
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 103492691
methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate
CID 103252347
methyl 2-bromo-3-(4-ethoxyanilino)propanoate
CID 103231740
methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate
CID 103260461
methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate
CID 103245977
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate
CID 103232397
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate
CID 103265018

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3,4-dichloroanilino)propanoate?
The IUPAC name of methyl 2-bromo-3-(3,4-dichloroanilino)propanoate (CID 103233555) is methyl 2-bromo-3-(3,4-dichloroanilino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(3,4-dichloroanilino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(3,4-dichloroanilino)propanoate is COC(=O)C(Br)CNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-bromo-3-(3,4-dichloroanilino)propanoate?
The InChIKey is HTIDIZAKLREFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl2NO2/c1-16-10(15)7(11)5-14-6-2-3-8(12)9(13)4-6/h2-4,7,14H,5H2,1H3.
What are the key properties of methyl 2-bromo-3-(3,4-dichloroanilino)propanoate?
methyl 2-bromo-3-(3,4-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-(3,4-dichloroanilino)propanoate is sourced from PubChem (CID 103233555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).