[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C16H12BrNO5 — CID 2355342

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1Br
InChIInChI=1S/C16H12BrNO5/c17-11-3-1-2-4-12(11)18-15(19)8-21-16(20)10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,19)
InChIKeyACKHUFCKHWVTHA-UHFFFAOYSA-N
MW378.18 g/mol
LogP2.97
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2355342) has the molecular formula C16H12BrNO5 and a molecular weight of 378.18 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2355342
Molecular FormulaC16H12BrNO5
Molecular Weight378.18 g/mol
Exact Mass376.99
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1Br
InChIInChI=1S/C16H12BrNO5/c17-11-3-1-2-4-12(11)18-15(19)8-21-16(20)10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,19)
InChIKeyACKHUFCKHWVTHA-UHFFFAOYSA-N
XLogP2.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4692428
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519508
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3683273
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 46924900
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2355342) is [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is ACKHUFCKHWVTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO5/c17-11-3-1-2-4-12(11)18-15(19)8-21-16(20)10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,19).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 378.18 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2355342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).