methyl 2-(4-bromo-2-chloroanilino)butanoate

C11H13BrClNO2 — CID 115352382

IUPACmethyl 2-(4-bromo-2-chloroanilino)butanoate
SMILESCCC(Nc1ccc(Br)cc1Cl)C(=O)OC
InChIInChI=1S/C11H13BrClNO2/c1-3-9(11(15)16-2)14-10-5-4-7(12)6-8(10)13/h4-6,9,14H,3H2,1-2H3
InChIKeyBQFCAOVMIWYNTE-UHFFFAOYSA-N
MW306.59 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-(4-bromo-2-chloroanilino)butanoate

methyl 2-(4-bromo-2-chloroanilino)butanoate (PubChem CID 115352382) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-chloroanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-chloroanilino)butanoate
PubChem CID115352382
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Namemethyl 2-(4-bromo-2-chloroanilino)butanoate
SMILESCCC(Nc1ccc(Br)cc1Cl)C(=O)OC
InChIInChI=1S/C11H13BrClNO2/c1-3-9(11(15)16-2)14-10-5-4-7(12)6-8(10)13/h4-6,9,14H,3H2,1-2H3
InChIKeyBQFCAOVMIWYNTE-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645
methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate
CID 113445425
methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate
CID 115352751
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
methyl 2-(4-chloro-3-fluoroanilino)butanoate
CID 115352754
methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 113219787
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-chloroanilino)butanoate?
The IUPAC name of methyl 2-(4-bromo-2-chloroanilino)butanoate (CID 115352382) is methyl 2-(4-bromo-2-chloroanilino)butanoate.
What is the SMILES notation for methyl 2-(4-bromo-2-chloroanilino)butanoate?
The canonical SMILES for methyl 2-(4-bromo-2-chloroanilino)butanoate is CCC(Nc1ccc(Br)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-(4-bromo-2-chloroanilino)butanoate?
The InChIKey is BQFCAOVMIWYNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-3-9(11(15)16-2)14-10-5-4-7(12)6-8(10)13/h4-6,9,14H,3H2,1-2H3.
What are the key properties of methyl 2-(4-bromo-2-chloroanilino)butanoate?
methyl 2-(4-bromo-2-chloroanilino)butanoate has a molecular weight of 306.59 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-chloroanilino)butanoate is sourced from PubChem (CID 115352382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).