(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate

C18H13BrN2O4 — CID 55373473

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)c1cnc2ccccc2n1
InChIInChI=1S/C18H13BrN2O4/c19-12-8-17-16(23-5-6-24-17)7-11(12)10-25-18(22)15-9-20-13-3-1-2-4-14(13)21-15/h1-4,7-9H,5-6,10H2
InChIKeyNPZDGKZLZPIPMV-UHFFFAOYSA-N
MW401.22 g/mol
LogP3.52
Rot. Bonds3

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate (PubChem CID 55373473) has the molecular formula C18H13BrN2O4 and a molecular weight of 401.22 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate
PubChem CID55373473
Molecular FormulaC18H13BrN2O4
Molecular Weight401.22 g/mol
Exact Mass400.01
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)c1cnc2ccccc2n1
InChIInChI=1S/C18H13BrN2O4/c19-12-8-17-16(23-5-6-24-17)7-11(12)10-25-18(22)15-9-20-13-3-1-2-4-14(13)21-15/h1-4,7-9H,5-6,10H2
InChIKeyNPZDGKZLZPIPMV-UHFFFAOYSA-N
XLogP3.52
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55703911
ethyl quinoxaline-2-carboxylate
CID 582701
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
CID 7433927
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46611627
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
CID 7966436
(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate
CID 7533522
(2-morpholin-4-yl-2-oxoethyl) quinoxaline-2-carboxylate
CID 23773714
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449313
(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate
CID 8862362
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl quinoxaline-2-carboxylate
CID 8610510

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate (CID 55373473) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate is O=C(OCc1cc2c(cc1Br)OCCO2)c1cnc2ccccc2n1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate?
The InChIKey is NPZDGKZLZPIPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4/c19-12-8-17-16(23-5-6-24-17)7-11(12)10-25-18(22)15-9-20-13-3-1-2-4-14(13)21-15/h1-4,7-9H,5-6,10H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate has a molecular weight of 401.22 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate is sourced from PubChem (CID 55373473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).