4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C18H14ClN3O2 — CID 5328841

IUPAC4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(Cl)c3)c2cc1OC
InChIInChI=1S/C18H14ClN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)
InChIKeyHLBGGOYPNRIHFH-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.52
Rot. Bonds4

About 4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328841) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328841
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(Cl)c3)c2cc1OC
InChIInChI=1S/C18H14ClN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)
InChIKeyHLBGGOYPNRIHFH-UHFFFAOYSA-N
XLogP4.52
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328841) is 4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cccc(Cl)c3)c2cc1OC.
What is the InChIKey of 4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is HLBGGOYPNRIHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22).
What are the key properties of 4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 339.78 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).