[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C17H13BrN2O4 — CID 2531032

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H13BrN2O4/c1-23-13-6-7-15(18)14(8-13)17(22)24-10-16(21)20-12-4-2-11(9-19)3-5-12/h2-8H,10H2,1H3,(H,20,21)
InChIKeyJSMGZLJMBKWCLL-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.12
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2531032) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2531032
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H13BrN2O4/c1-23-13-6-7-15(18)14(8-13)17(22)24-10-16(21)20-12-4-2-11(9-19)3-5-12/h2-8H,10H2,1H3,(H,20,21)
InChIKeyJSMGZLJMBKWCLL-UHFFFAOYSA-N
XLogP3.12
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530967
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531055
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530706
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2531032) is [2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is JSMGZLJMBKWCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-23-13-6-7-15(18)14(8-13)17(22)24-10-16(21)20-12-4-2-11(9-19)3-5-12/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 389.21 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2531032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).