[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate

C16H13BrClNO3 — CID 2624004

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C16H13BrClNO3/c1-10-6-7-11(18)8-14(10)19-15(20)9-22-16(21)12-4-2-3-5-13(12)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyXYRWOFSZCXCSHT-UHFFFAOYSA-N
MW382.64 g/mol
LogP4.21
Rot. Bonds4

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate (PubChem CID 2624004) has the molecular formula C16H13BrClNO3 and a molecular weight of 382.64 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
PubChem CID2624004
Molecular FormulaC16H13BrClNO3
Molecular Weight382.64 g/mol
Exact Mass380.98
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C16H13BrClNO3/c1-10-6-7-11(18)8-14(10)19-15(20)9-22-16(21)12-4-2-3-5-13(12)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyXYRWOFSZCXCSHT-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
CID 71823697
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658226
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 2364961
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate
CID 9067586
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(2-bromoanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629644
[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509052

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate (CID 2624004) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Br.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate?
The InChIKey is XYRWOFSZCXCSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3/c1-10-6-7-11(18)8-14(10)19-15(20)9-22-16(21)12-4-2-3-5-13(12)17/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate has a molecular weight of 382.64 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 2624004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).