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

C15H12Br2N2O4 — CID 3773943

IUPAC3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1ncc(Br)cc1Br
InChIInChI=1S/C15H12Br2N2O4/c1-21-10-4-3-8-11(12(10)22-2)15(20)23-14(8)19-13-9(17)5-7(16)6-18-13/h3-6,14H,1-2H3,(H,18,19)
InChIKeySGBUNIAJGPURHU-UHFFFAOYSA-N
MW444.08 g/mol
LogP3.90
Rot. Bonds4

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

3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 3773943) has the molecular formula C15H12Br2N2O4 and a molecular weight of 444.08 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID3773943
Molecular FormulaC15H12Br2N2O4
Molecular Weight444.08 g/mol
Exact Mass441.92
IUPAC Name3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1ncc(Br)cc1Br
InChIInChI=1S/C15H12Br2N2O4/c1-21-10-4-3-8-11(12(10)22-2)15(20)23-14(8)19-13-9(17)5-7(16)6-18-13/h3-6,14H,1-2H3,(H,18,19)
InChIKeySGBUNIAJGPURHU-UHFFFAOYSA-N
XLogP3.90
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.08
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dimethoxy-3-((3-methylpyridin-2-yl)amino)isobenzofuran-1(3H)-one
CID 2878814
6,7-dimethoxy-3-(pyridin-2-ylamino)-2-benzofuran-1(3H)-one
CID 3133599
6,7-dimethoxy-3-[(6-methylpyridin-2-yl)amino]-2-benzofuran-1(3H)-one
CID 3131560
3-[(5-bromopyridin-2-yl)amino]-6,7-dimethoxy-2-benzofuran-1(3H)-one
CID 3131561
6,7-Dimethoxy-3-(2-pyrimidinylamino)-1(3H)-isobenzofuranone
CID 2848904
6,7-dimethoxy-3-((4-methylpyridin-2-yl)amino)isobenzofuran-1(3H)-one
CID 3131559
6,7-dimethoxy-3-(pyridin-3-ylamino)-2-benzofuran-1(3H)-one
CID 4921045
2,3-Dimethoxy-6-{[(3-methyl(2-pyridyl))amino]methyl}benzoic acid
CID 19590371
(3R)-6,7-dimethoxy-3-[(3-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 711994
(3S)-6,7-dimethoxy-3-[(3-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 711999
(3R)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712001
(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712003

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 3773943) is 3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1ncc(Br)cc1Br.
What is the InChIKey of 3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is SGBUNIAJGPURHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O4/c1-21-10-4-3-8-11(12(10)22-2)15(20)23-14(8)19-13-9(17)5-7(16)6-18-13/h3-6,14H,1-2H3,(H,18,19).
What are the key properties of 3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 444.08 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 3773943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).