4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile

C17H12ClN3O — CID 27371729

IUPAC4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile
SMILESCOc1cccc2c(Nc3cccc(Cl)c3)c(C#N)cnc12
InChIInChI=1S/C17H12ClN3O/c1-22-15-7-3-6-14-16(11(9-19)10-20-17(14)15)21-13-5-2-4-12(18)8-13/h2-8,10H,1H3,(H,20,21)
InChIKeyDDEOPFSMNZLFJD-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.51
Rot. Bonds3

About 4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile

4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile (PubChem CID 27371729) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile
PubChem CID27371729
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile
SMILESCOc1cccc2c(Nc3cccc(Cl)c3)c(C#N)cnc12
InChIInChI=1S/C17H12ClN3O/c1-22-15-7-3-6-14-16(11(9-19)10-20-17(14)15)21-13-5-2-4-12(18)8-13/h2-8,10H,1H3,(H,20,21)
InChIKeyDDEOPFSMNZLFJD-UHFFFAOYSA-N
XLogP4.51
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile (CID 27371729) is 4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile is COc1cccc2c(Nc3cccc(Cl)c3)c(C#N)cnc12.
What is the InChIKey of 4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile?
The InChIKey is DDEOPFSMNZLFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-22-15-7-3-6-14-16(11(9-19)10-20-17(14)15)21-13-5-2-4-12(18)8-13/h2-8,10H,1H3,(H,20,21).
What are the key properties of 4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile?
4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile has a molecular weight of 309.76 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 27371729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).