[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C17H14BrNO5 — CID 2556975

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C17H14BrNO5/c1-10-2-4-13(12(18)6-10)19-16(20)8-22-17(21)11-3-5-14-15(7-11)24-9-23-14/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyNHKBGBZFTURKSS-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.28
Rot. Bonds4

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2556975) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2556975
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C17H14BrNO5/c1-10-2-4-13(12(18)6-10)19-16(20)8-22-17(21)11-3-5-14-15(7-11)24-9-23-14/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyNHKBGBZFTURKSS-UHFFFAOYSA-N
XLogP3.28
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828825
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730259
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 46924900
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423703
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4692428
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2556975) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is NHKBGBZFTURKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5/c1-10-2-4-13(12(18)6-10)19-16(20)8-22-17(21)11-3-5-14-15(7-11)24-9-23-14/h2-7H,8-9H2,1H3,(H,19,20).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 392.21 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2556975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).