4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile

C17H12IN3O — CID 146469199

IUPAC4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile
SMILESCOc1ccc(Nc2cc(C#N)nc3ccccc23)cc1I
InChIInChI=1S/C17H12IN3O/c1-22-17-7-6-11(8-14(17)18)20-16-9-12(10-19)21-15-5-3-2-4-13(15)16/h2-9H,1H3,(H,20,21)
InChIKeyWNTGMWVLHAXWHX-UHFFFAOYSA-N
MW401.21 g/mol
LogP4.46
Rot. Bonds3

About 4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile

4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile (PubChem CID 146469199) has the molecular formula C17H12IN3O and a molecular weight of 401.21 g/mol. Its IUPAC name is 4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile
PubChem CID146469199
Molecular FormulaC17H12IN3O
Molecular Weight401.21 g/mol
Exact Mass401.00
IUPAC Name4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile
SMILESCOc1ccc(Nc2cc(C#N)nc3ccccc23)cc1I
InChIInChI=1S/C17H12IN3O/c1-22-17-7-6-11(8-14(17)18)20-16-9-12(10-19)21-15-5-3-2-4-13(15)16/h2-9H,1H3,(H,20,21)
InChIKeyWNTGMWVLHAXWHX-UHFFFAOYSA-N
XLogP4.46
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 54.46
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 4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile?
The IUPAC name of 4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile (CID 146469199) is 4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile.
What is the SMILES notation for 4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile?
The canonical SMILES for 4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile is COc1ccc(Nc2cc(C#N)nc3ccccc23)cc1I.
What is the InChIKey of 4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile?
The InChIKey is WNTGMWVLHAXWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12IN3O/c1-22-17-7-6-11(8-14(17)18)20-16-9-12(10-19)21-15-5-3-2-4-13(15)16/h2-9H,1H3,(H,20,21).
What are the key properties of 4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile?
4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile has a molecular weight of 401.21 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-4-methoxyanilino)quinoline-2-carbonitrile is sourced from PubChem (CID 146469199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).