pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate

C16H12BrNO3 — CID 156620508

IUPACpyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2oc(Br)c(CC(=O)Oc3cccnc3)c2c1
InChIInChI=1S/C16H12BrNO3/c1-10-4-5-14-12(7-10)13(16(17)21-14)8-15(19)20-11-3-2-6-18-9-11/h2-7,9H,8H2,1H3
InChIKeyXWVYRNGHHSQALG-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.05
Rot. Bonds3

About pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate

pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate (PubChem CID 156620508) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Namepyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
PubChem CID156620508
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Namepyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2oc(Br)c(CC(=O)Oc3cccnc3)c2c1
InChIInChI=1S/C16H12BrNO3/c1-10-4-5-14-12(7-10)13(16(17)21-14)8-15(19)20-11-3-2-6-18-9-11/h2-7,9H,8H2,1H3
InChIKeyXWVYRNGHHSQALG-UHFFFAOYSA-N
XLogP4.05
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate (CID 156620508) is pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2oc(Br)c(CC(=O)Oc3cccnc3)c2c1.
What is the InChIKey of pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is XWVYRNGHHSQALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-10-4-5-14-12(7-10)13(16(17)21-14)8-15(19)20-11-3-2-6-18-9-11/h2-7,9H,8H2,1H3.
What are the key properties of pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate?
pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 346.18 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 156620508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).