[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate

C15H10BrCl2NO3 — CID 7723782

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cccc(Br)c1
InChIInChI=1S/C15H10BrCl2NO3/c16-9-3-1-4-10(7-9)19-13(20)8-22-15(21)14-11(17)5-2-6-12(14)18/h1-7H,8H2,(H,19,20)
InChIKeyBBYGIAKXJCMBPQ-UHFFFAOYSA-N
MW403.06 g/mol
LogP4.55
Rot. Bonds4

About [2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate

[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 7723782) has the molecular formula C15H10BrCl2NO3 and a molecular weight of 403.06 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID7723782
Molecular FormulaC15H10BrCl2NO3
Molecular Weight403.06 g/mol
Exact Mass400.92
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cccc(Br)c1
InChIInChI=1S/C15H10BrCl2NO3/c16-9-3-1-4-10(7-9)19-13(20)8-22-15(21)14-11(17)5-2-6-12(14)18/h1-7H,8H2,(H,19,20)
InChIKeyBBYGIAKXJCMBPQ-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.06
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571699
[2-(4-chloroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723836
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-(4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489040
[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950588
[2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2467619
[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628239
[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2339779
[2-(3-acetamidoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820358
[2-(2-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2396477
(2-anilino-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663098
2-[2-(aminomethyl)-6-chlorophenoxy]-N-(3-bromophenyl)acetamide
CID 115951921

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate (CID 7723782) is [2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate is O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is BBYGIAKXJCMBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2NO3/c16-9-3-1-4-10(7-9)19-13(20)8-22-15(21)14-11(17)5-2-6-12(14)18/h1-7H,8H2,(H,19,20).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 403.06 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 7723782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).