4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile

C15H6Cl3NO — CID 63487526

IUPAC4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2c(Cl)cc(Cl)c(Cl)c2c1-c1ccccc1
InChIInChI=1S/C15H6Cl3NO/c16-9-6-10(17)15-13(14(9)18)12(11(7-19)20-15)8-4-2-1-3-5-8/h1-6H
InChIKeyWENPDAKXSCFNAF-UHFFFAOYSA-N
MW322.58 g/mol
LogP5.93
Rot. Bonds1

About 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile

4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile (PubChem CID 63487526) has the molecular formula C15H6Cl3NO and a molecular weight of 322.58 g/mol. Its IUPAC name is 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile
PubChem CID63487526
Molecular FormulaC15H6Cl3NO
Molecular Weight322.58 g/mol
Exact Mass320.95
IUPAC Name4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2c(Cl)cc(Cl)c(Cl)c2c1-c1ccccc1
InChIInChI=1S/C15H6Cl3NO/c16-9-6-10(17)15-13(14(9)18)12(11(7-19)20-15)8-4-2-1-3-5-8/h1-6H
InChIKeyWENPDAKXSCFNAF-UHFFFAOYSA-N
XLogP5.93
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile?
The IUPAC name of 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile (CID 63487526) is 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile?
The canonical SMILES for 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile is N#Cc1oc2c(Cl)cc(Cl)c(Cl)c2c1-c1ccccc1.
What is the InChIKey of 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile?
The InChIKey is WENPDAKXSCFNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl3NO/c16-9-6-10(17)15-13(14(9)18)12(11(7-19)20-15)8-4-2-1-3-5-8/h1-6H.
What are the key properties of 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile?
4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile has a molecular weight of 322.58 g/mol, XLogP of 5.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 63487526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).