[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate

C17H13BrN2O3 — CID 2350848

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)c(Br)c1
InChIInChI=1S/C17H13BrN2O3/c1-11-2-7-15(14(18)8-11)20-16(21)10-23-17(22)13-5-3-12(9-19)4-6-13/h2-8H,10H2,1H3,(H,20,21)
InChIKeyFUXRMYFHCZEVPK-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.42
Rot. Bonds4

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2350848) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2350848
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)c(Br)c1
InChIInChI=1S/C17H13BrN2O3/c1-11-2-7-15(14(18)8-11)20-16(21)10-23-17(22)13-5-3-12(9-19)4-6-13/h2-8H,10H2,1H3,(H,20,21)
InChIKeyFUXRMYFHCZEVPK-UHFFFAOYSA-N
XLogP3.42
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
CID 34569554
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 2443222
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535996
N-(2-bromo-4-methylphenyl)-2-(3-cyanophenoxy)acetamide
CID 2591410
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423703
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730259
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate (CID 2350848) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is FUXRMYFHCZEVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-11-2-7-15(14(18)8-11)20-16(21)10-23-17(22)13-5-3-12(9-19)4-6-13/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 373.21 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2350848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).