3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile

C15H10IN3O — CID 81278558

IUPAC3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile
SMILESCc1cc(Oc2c(N)cc(C#N)cc2I)ccc1C#N
InChIInChI=1S/C15H10IN3O/c1-9-4-12(3-2-11(9)8-18)20-15-13(16)5-10(7-17)6-14(15)19/h2-6H,19H2,1H3
InChIKeyLCJRSLKIFOYDEQ-UHFFFAOYSA-N
MW375.17 g/mol
LogP3.72
Rot. Bonds2

About 3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile

3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile (PubChem CID 81278558) has the molecular formula C15H10IN3O and a molecular weight of 375.17 g/mol. Its IUPAC name is 3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile.

Molecular Properties

Compound Name3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile
PubChem CID81278558
Molecular FormulaC15H10IN3O
Molecular Weight375.17 g/mol
Exact Mass374.99
IUPAC Name3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile
SMILESCc1cc(Oc2c(N)cc(C#N)cc2I)ccc1C#N
InChIInChI=1S/C15H10IN3O/c1-9-4-12(3-2-11(9)8-18)20-15-13(16)5-10(7-17)6-14(15)19/h2-6H,19H2,1H3
InChIKeyLCJRSLKIFOYDEQ-UHFFFAOYSA-N
XLogP3.72
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile?
The IUPAC name of 3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile (CID 81278558) is 3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile.
What is the SMILES notation for 3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile?
The canonical SMILES for 3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile is Cc1cc(Oc2c(N)cc(C#N)cc2I)ccc1C#N.
What is the InChIKey of 3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile?
The InChIKey is LCJRSLKIFOYDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN3O/c1-9-4-12(3-2-11(9)8-18)20-15-13(16)5-10(7-17)6-14(15)19/h2-6H,19H2,1H3.
What are the key properties of 3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile?
3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile has a molecular weight of 375.17 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile is sourced from PubChem (CID 81278558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).