[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate

C16H14BrNO3 — CID 2563236

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C16H14BrNO3/c1-11-5-4-6-12(9-11)16(20)21-10-15(19)18-14-8-3-2-7-13(14)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyCPKAQDWRLINLQV-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.55
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate

[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate (PubChem CID 2563236) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
PubChem CID2563236
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C16H14BrNO3/c1-11-5-4-6-12(9-11)16(20)21-10-15(19)18-14-8-3-2-7-13(14)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyCPKAQDWRLINLQV-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
CID 46666565
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594788
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519508
[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368314
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate (CID 2563236) is [2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate?
The InChIKey is CPKAQDWRLINLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-11-5-4-6-12(9-11)16(20)21-10-15(19)18-14-8-3-2-7-13(14)17/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate?
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate has a molecular weight of 348.20 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 2563236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).