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

C18H14N6O2 — CID 5328871

IUPAC4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(N=[N+]=[N-])c3)c2cc1OC
InChIInChI=1S/C18H14N6O2/c1-25-16-7-14-15(8-17(16)26-2)21-10-11(9-19)18(14)22-12-4-3-5-13(6-12)23-24-20/h3-8,10H,1-2H3,(H,21,22)
InChIKeyPVGQFSJIEXPGDS-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.81
Rot. Bonds5

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

4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328871) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328871
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(N=[N+]=[N-])c3)c2cc1OC
InChIInChI=1S/C18H14N6O2/c1-25-16-7-14-15(8-17(16)26-2)21-10-11(9-19)18(14)22-12-4-3-5-13(6-12)23-24-20/h3-8,10H,1-2H3,(H,21,22)
InChIKeyPVGQFSJIEXPGDS-UHFFFAOYSA-N
XLogP4.81
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328871) is 4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cccc(N=[N+]=[N-])c3)c2cc1OC.
What is the InChIKey of 4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is PVGQFSJIEXPGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c1-25-16-7-14-15(8-17(16)26-2)21-10-11(9-19)18(14)22-12-4-3-5-13(6-12)23-24-20/h3-8,10H,1-2H3,(H,21,22).
What are the key properties of 4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 346.35 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidoanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).