4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile

C17H9N3O — CID 58932604

IUPAC4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)o2)nc1
InChIInChI=1S/C17H9N3O/c1-19-14-6-7-15(20-11-14)17-9-8-16(21-17)13-4-2-12(10-18)3-5-13/h2-9,11H
InChIKeyJFYQYJZQCYRREN-UHFFFAOYSA-N
MW271.28 g/mol
LogP4.43
Rot. Bonds2

About 4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile

4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile (PubChem CID 58932604) has the molecular formula C17H9N3O and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile
PubChem CID58932604
Molecular FormulaC17H9N3O
Molecular Weight271.28 g/mol
Exact Mass271.07
IUPAC Name4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)o2)nc1
InChIInChI=1S/C17H9N3O/c1-19-14-6-7-15(20-11-14)17-9-8-16(21-17)13-4-2-12(10-18)3-5-13/h2-9,11H
InChIKeyJFYQYJZQCYRREN-UHFFFAOYSA-N
XLogP4.43
TPSA54.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile (CID 58932604) is 4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)o2)nc1.
What is the InChIKey of 4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile?
The InChIKey is JFYQYJZQCYRREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3O/c1-19-14-6-7-15(20-11-14)17-9-8-16(21-17)13-4-2-12(10-18)3-5-13/h2-9,11H.
What are the key properties of 4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile?
4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-isocyano-2-pyridinyl)furan-2-yl]benzonitrile is sourced from PubChem (CID 58932604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).