6-(3-iodophenyl)pyrimidine-4-carbonitrile

C11H6IN3 — CID 121206291

IUPAC6-(3-iodophenyl)pyrimidine-4-carbonitrile
SMILESN#Cc1cc(-c2cccc(I)c2)ncn1
InChIInChI=1S/C11H6IN3/c12-9-3-1-2-8(4-9)11-5-10(6-13)14-7-15-11/h1-5,7H
InChIKeyYWMAKDVXZKPIND-UHFFFAOYSA-N
MW307.09 g/mol
LogP2.62
Rot. Bonds1

About 6-(3-iodophenyl)pyrimidine-4-carbonitrile

6-(3-iodophenyl)pyrimidine-4-carbonitrile (PubChem CID 121206291) has the molecular formula C11H6IN3 and a molecular weight of 307.09 g/mol. Its IUPAC name is 6-(3-iodophenyl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(3-iodophenyl)pyrimidine-4-carbonitrile
PubChem CID121206291
Molecular FormulaC11H6IN3
Molecular Weight307.09 g/mol
Exact Mass306.96
IUPAC Name6-(3-iodophenyl)pyrimidine-4-carbonitrile
SMILESN#Cc1cc(-c2cccc(I)c2)ncn1
InChIInChI=1S/C11H6IN3/c12-9-3-1-2-8(4-9)11-5-10(6-13)14-7-15-11/h1-5,7H
InChIKeyYWMAKDVXZKPIND-UHFFFAOYSA-N
XLogP2.62
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-iodophenyl)pyrimidine-4-carbonitrile?
The IUPAC name of 6-(3-iodophenyl)pyrimidine-4-carbonitrile (CID 121206291) is 6-(3-iodophenyl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(3-iodophenyl)pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(3-iodophenyl)pyrimidine-4-carbonitrile is N#Cc1cc(-c2cccc(I)c2)ncn1.
What is the InChIKey of 6-(3-iodophenyl)pyrimidine-4-carbonitrile?
The InChIKey is YWMAKDVXZKPIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6IN3/c12-9-3-1-2-8(4-9)11-5-10(6-13)14-7-15-11/h1-5,7H.
What are the key properties of 6-(3-iodophenyl)pyrimidine-4-carbonitrile?
6-(3-iodophenyl)pyrimidine-4-carbonitrile has a molecular weight of 307.09 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-iodophenyl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 121206291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).