6-iodo-1-benzofuran-3-carbonitrile

C9H4INO — CID 67324697

IUPAC6-iodo-1-benzofuran-3-carbonitrile
SMILESN#Cc1coc2cc(I)ccc12
InChIInChI=1S/C9H4INO/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5H
InChIKeyUOIRMNOGSLOFPR-UHFFFAOYSA-N
MW269.04 g/mol
LogP2.91
Rot. Bonds

About 6-iodo-1-benzofuran-3-carbonitrile

6-iodo-1-benzofuran-3-carbonitrile (PubChem CID 67324697) has the molecular formula C9H4INO and a molecular weight of 269.04 g/mol. Its IUPAC name is 6-iodo-1-benzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-iodo-1-benzofuran-3-carbonitrile
PubChem CID67324697
Molecular FormulaC9H4INO
Molecular Weight269.04 g/mol
Exact Mass268.93
IUPAC Name6-iodo-1-benzofuran-3-carbonitrile
SMILESN#Cc1coc2cc(I)ccc12
InChIInChI=1S/C9H4INO/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5H
InChIKeyUOIRMNOGSLOFPR-UHFFFAOYSA-N
XLogP2.91
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.04
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-benzofuran-3-carbonitrile?
The IUPAC name of 6-iodo-1-benzofuran-3-carbonitrile (CID 67324697) is 6-iodo-1-benzofuran-3-carbonitrile.
What is the SMILES notation for 6-iodo-1-benzofuran-3-carbonitrile?
The canonical SMILES for 6-iodo-1-benzofuran-3-carbonitrile is N#Cc1coc2cc(I)ccc12.
What is the InChIKey of 6-iodo-1-benzofuran-3-carbonitrile?
The InChIKey is UOIRMNOGSLOFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4INO/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5H.
What are the key properties of 6-iodo-1-benzofuran-3-carbonitrile?
6-iodo-1-benzofuran-3-carbonitrile has a molecular weight of 269.04 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-benzofuran-3-carbonitrile is sourced from PubChem (CID 67324697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).