[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C16H11BrCl2N2O5 — CID 46668430

IUPAC[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H11BrCl2N2O5/c17-9-4-12-13(25-2-1-24-12)5-11(9)21-14(22)7-26-16(23)8-3-10(18)15(19)20-6-8/h3-6H,1-2,7H2,(H,21,22)
InChIKeySXKBCANSTHWQDW-UHFFFAOYSA-N
MW462.08 g/mol
LogP3.72
Rot. Bonds4

About [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 46668430) has the molecular formula C16H11BrCl2N2O5 and a molecular weight of 462.08 g/mol. Its IUPAC name is [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID46668430
Molecular FormulaC16H11BrCl2N2O5
Molecular Weight462.08 g/mol
Exact Mass459.92
IUPAC Name[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H11BrCl2N2O5/c17-9-4-12-13(25-2-1-24-12)5-11(9)21-14(22)7-26-16(23)8-3-10(18)15(19)20-6-8/h3-6H,1-2,7H2,(H,21,22)
InChIKeySXKBCANSTHWQDW-UHFFFAOYSA-N
XLogP3.72
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.08
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2355123
[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 41428084
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4573502
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021790
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2373927
[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2434348
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231039
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2092523
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2425256
[2-(ethoxycarbonylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021617
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 3908806

Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 46668430) is [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is SXKBCANSTHWQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2N2O5/c17-9-4-12-13(25-2-1-24-12)5-11(9)21-14(22)7-26-16(23)8-3-10(18)15(19)20-6-8/h3-6H,1-2,7H2,(H,21,22).
What are the key properties of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 462.08 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 46668430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).