4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C18H13ClIN3O2 — CID 5328908

IUPAC4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3I)c2cc1OC
InChIInChI=1S/C18H13ClIN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23)
InChIKeyDSOWZXLTTGDSAK-UHFFFAOYSA-N
MW465.68 g/mol
LogP5.13
Rot. Bonds4

About 4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328908) has the molecular formula C18H13ClIN3O2 and a molecular weight of 465.68 g/mol. Its IUPAC name is 4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328908
Molecular FormulaC18H13ClIN3O2
Molecular Weight465.68 g/mol
Exact Mass464.97
IUPAC Name4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3I)c2cc1OC
InChIInChI=1S/C18H13ClIN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23)
InChIKeyDSOWZXLTTGDSAK-UHFFFAOYSA-N
XLogP5.13
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328908) is 4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3I)c2cc1OC.
What is the InChIKey of 4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is DSOWZXLTTGDSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClIN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23).
What are the key properties of 4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 465.68 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-iodoanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).