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

C22H16BrFN2O3 — CID 160668525

IUPAC3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1F.O=C1OC(=Cc2cccnc2Br)C2=C1CCCC2
InChIInChI=1S/C14H12BrNO2.C8H4FNO/c15-13-9(4-3-7-16-13)8-12-10-5-1-2-6-11(10)14(17)18-12;9-8-2-1-6(5-11)3-7(8)4-10/h3-4,7-8H,1-2,5-6H2;1-3,5H
InChIKeyRMPYZYLGCLSPOV-UHFFFAOYSA-N
MW455.28 g/mol
LogP5.12
Rot. Bonds2

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

3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile (PubChem CID 160668525) has the molecular formula C22H16BrFN2O3 and a molecular weight of 455.28 g/mol. Its IUPAC name is 3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile.

Molecular Properties

Compound Name3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile
PubChem CID160668525
Molecular FormulaC22H16BrFN2O3
Molecular Weight455.28 g/mol
Exact Mass454.03
IUPAC Name3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1F.O=C1OC(=Cc2cccnc2Br)C2=C1CCCC2
InChIInChI=1S/C14H12BrNO2.C8H4FNO/c15-13-9(4-3-7-16-13)8-12-10-5-1-2-6-11(10)14(17)18-12;9-8-2-1-6(5-11)3-7(8)4-10/h3-4,7-8H,1-2,5-6H2;1-3,5H
InChIKeyRMPYZYLGCLSPOV-UHFFFAOYSA-N
XLogP5.12
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.28
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile?
The IUPAC name of 3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile (CID 160668525) is 3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile.
What is the SMILES notation for 3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile?
The canonical SMILES for 3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile is N#Cc1cc(C=O)ccc1F.O=C1OC(=Cc2cccnc2Br)C2=C1CCCC2.
What is the InChIKey of 3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile?
The InChIKey is RMPYZYLGCLSPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2.C8H4FNO/c15-13-9(4-3-7-16-13)8-12-10-5-1-2-6-11(10)14(17)18-12;9-8-2-1-6(5-11)3-7(8)4-10/h3-4,7-8H,1-2,5-6H2;1-3,5H.
What are the key properties of 3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile?
3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile has a molecular weight of 455.28 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one;2-fluoro-5-formylbenzonitrile is sourced from PubChem (CID 160668525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).