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

C14H10BrNO3 — CID 60581727

IUPAC(2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate
SMILESO=C(Oc1cccnc1Br)C1Cc2ccccc2O1
InChIInChI=1S/C14H10BrNO3/c15-13-11(6-3-7-16-13)19-14(17)12-8-9-4-1-2-5-10(9)18-12/h1-7,12H,8H2
InChIKeyRKVHCELUURQFAJ-UHFFFAOYSA-N
MW320.14 g/mol
LogP2.75
Rot. Bonds2

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

(2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 60581727) has the molecular formula C14H10BrNO3 and a molecular weight of 320.14 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID60581727
Molecular FormulaC14H10BrNO3
Molecular Weight320.14 g/mol
Exact Mass318.98
IUPAC Name(2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate
SMILESO=C(Oc1cccnc1Br)C1Cc2ccccc2O1
InChIInChI=1S/C14H10BrNO3/c15-13-11(6-3-7-16-13)19-14(17)12-8-9-4-1-2-5-10(9)18-12/h1-7,12H,8H2
InChIKeyRKVHCELUURQFAJ-UHFFFAOYSA-N
XLogP2.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of (2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate (CID 60581727) is (2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate is O=C(Oc1cccnc1Br)C1Cc2ccccc2O1.
What is the InChIKey of (2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is RKVHCELUURQFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3/c15-13-11(6-3-7-16-13)19-14(17)12-8-9-4-1-2-5-10(9)18-12/h1-7,12H,8H2.
What are the key properties of (2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate?
(2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 320.14 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 60581727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).