methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate

C15H12BrNO3 — CID 11359551

IUPACmethyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(c1cccnc1Br)O2
InChIInChI=1S/C15H12BrNO3/c1-19-15(18)9-4-5-12-10(7-9)8-13(20-12)11-3-2-6-17-14(11)16/h2-7,13H,8H2,1H3
InChIKeyGSDKJAJTNBSBJB-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.31
Rot. Bonds2

About methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 11359551) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID11359551
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Namemethyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(c1cccnc1Br)O2
InChIInChI=1S/C15H12BrNO3/c1-19-15(18)9-4-5-12-10(7-9)8-13(20-12)11-3-2-6-17-14(11)16/h2-7,13H,8H2,1H3
InChIKeyGSDKJAJTNBSBJB-UHFFFAOYSA-N
XLogP3.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate (CID 11359551) is methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)CC(c1cccnc1Br)O2.
What is the InChIKey of methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is GSDKJAJTNBSBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-19-15(18)9-4-5-12-10(7-9)8-13(20-12)11-3-2-6-17-14(11)16/h2-7,13H,8H2,1H3.
What are the key properties of methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 334.17 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 11359551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).