(2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one

C14H8BrNO2 — CID 155262586

IUPAC(2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ncccc2Br)Oc2ccccc21
InChIInChI=1S/C14H8BrNO2/c15-10-5-3-7-16-11(10)8-13-14(17)9-4-1-2-6-12(9)18-13/h1-8H/b13-8-
InChIKeyDDXZELKMDINNGT-JYRVWZFOSA-N
MW302.13 g/mol
LogP3.46
Rot. Bonds1

About (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one

(2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one (PubChem CID 155262586) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one
PubChem CID155262586
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name(2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ncccc2Br)Oc2ccccc21
InChIInChI=1S/C14H8BrNO2/c15-10-5-3-7-16-11(10)8-13-14(17)9-4-1-2-6-12(9)18-13/h1-8H/b13-8-
InChIKeyDDXZELKMDINNGT-JYRVWZFOSA-N
XLogP3.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one 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 (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one (CID 155262586) is (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2ncccc2Br)Oc2ccccc21.
What is the InChIKey of (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one?
The InChIKey is DDXZELKMDINNGT-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-10-5-3-7-16-11(10)8-13-14(17)9-4-1-2-6-12(9)18-13/h1-8H/b13-8-.
What are the key properties of (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one?
(2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one has a molecular weight of 302.13 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 155262586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).