3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one

C15H13BrN2O4 — CID 3131561

IUPAC3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1ccc(Br)cn1
InChIInChI=1S/C15H13BrN2O4/c1-20-10-5-4-9-12(13(10)21-2)15(19)22-14(9)18-11-6-3-8(16)7-17-11/h3-7,14H,1-2H3,(H,17,18)
InChIKeyOSNWGSHSRYQJER-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.14
Rot. Bonds4

About 3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one

3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 3131561) has the molecular formula C15H13BrN2O4 and a molecular weight of 365.18 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID3131561
Molecular FormulaC15H13BrN2O4
Molecular Weight365.18 g/mol
Exact Mass364.01
IUPAC Name3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1ccc(Br)cn1
InChIInChI=1S/C15H13BrN2O4/c1-20-10-5-4-9-12(13(10)21-2)15(19)22-14(9)18-11-6-3-8(16)7-17-11/h3-7,14H,1-2H3,(H,17,18)
InChIKeyOSNWGSHSRYQJER-UHFFFAOYSA-N
XLogP3.14
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712003
4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide
CID 4763419
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657758
4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 42649057
N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-methoxybenzohydrazide
CID 4763408
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
N-(5-bromo-2-pyridinyl)-2,3-dimethoxybenzamide
CID 23931504
(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657817
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 3131561) is 3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1ccc(Br)cn1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is OSNWGSHSRYQJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O4/c1-20-10-5-4-9-12(13(10)21-2)15(19)22-14(9)18-11-6-3-8(16)7-17-11/h3-7,14H,1-2H3,(H,17,18).
What are the key properties of 3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 365.18 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 3131561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).