(3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one

C14H12BrNO2 — CID 87671069

IUPAC(3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESO=C1O/C(=C\c2ccnc(Br)c2)C2=C1CCCC2
InChIInChI=1S/C14H12BrNO2/c15-13-8-9(5-6-16-13)7-12-10-3-1-2-4-11(10)14(17)18-12/h5-8H,1-4H2/b12-7-
InChIKeyMPBDOPCRHUBZTG-GHXNOFRVSA-N
MW306.16 g/mol
LogP3.61
Rot. Bonds1

About (3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one

(3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 87671069) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID87671069
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name(3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESO=C1O/C(=C\c2ccnc(Br)c2)C2=C1CCCC2
InChIInChI=1S/C14H12BrNO2/c15-13-8-9(5-6-16-13)7-12-10-3-1-2-4-11(10)14(17)18-12/h5-8H,1-4H2/b12-7-
InChIKeyMPBDOPCRHUBZTG-GHXNOFRVSA-N
XLogP3.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one (CID 87671069) is (3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one is O=C1O/C(=C\c2ccnc(Br)c2)C2=C1CCCC2.
What is the InChIKey of (3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is MPBDOPCRHUBZTG-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-13-8-9(5-6-16-13)7-12-10-3-1-2-4-11(10)14(17)18-12/h5-8H,1-4H2/b12-7-.
What are the key properties of (3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
(3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 306.16 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 87671069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).