2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile

C13H10IN3O — CID 1475645

IUPAC2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile
SMILESCOc1ccnc(Nc2ccc(I)cc2)c1C#N
InChIInChI=1S/C13H10IN3O/c1-18-12-6-7-16-13(11(12)8-15)17-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,16,17)
InChIKeyDNOYOOFBWGHQIK-UHFFFAOYSA-N
MW351.15 g/mol
LogP3.31
Rot. Bonds3

About 2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile

2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile (PubChem CID 1475645) has the molecular formula C13H10IN3O and a molecular weight of 351.15 g/mol. Its IUPAC name is 2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile
PubChem CID1475645
Molecular FormulaC13H10IN3O
Molecular Weight351.15 g/mol
Exact Mass350.99
IUPAC Name2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile
SMILESCOc1ccnc(Nc2ccc(I)cc2)c1C#N
InChIInChI=1S/C13H10IN3O/c1-18-12-6-7-16-13(11(12)8-15)17-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,16,17)
InChIKeyDNOYOOFBWGHQIK-UHFFFAOYSA-N
XLogP3.31
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile?
The IUPAC name of 2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile (CID 1475645) is 2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile?
The canonical SMILES for 2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile is COc1ccnc(Nc2ccc(I)cc2)c1C#N.
What is the InChIKey of 2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile?
The InChIKey is DNOYOOFBWGHQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O/c1-18-12-6-7-16-13(11(12)8-15)17-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,16,17).
What are the key properties of 2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile?
2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile has a molecular weight of 351.15 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodoanilino)-4-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 1475645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).