4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C18H15N3O4 — CID 22466547

IUPAC4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(O)cc3O)c2cc1OC
InChIInChI=1S/C18H15N3O4/c1-24-16-6-12-14(7-17(16)25-2)20-9-10(8-19)18(12)21-13-4-3-11(22)5-15(13)23/h3-7,9,22-23H,1-2H3,(H,20,21)
InChIKeyTZNVNORLQOCTMY-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.28
Rot. Bonds4

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

4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 22466547) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID22466547
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(O)cc3O)c2cc1OC
InChIInChI=1S/C18H15N3O4/c1-24-16-6-12-14(7-17(16)25-2)20-9-10(8-19)18(12)21-13-4-3-11(22)5-15(13)23/h3-7,9,22-23H,1-2H3,(H,20,21)
InChIKeyTZNVNORLQOCTMY-UHFFFAOYSA-N
XLogP3.28
TPSA107.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466676
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
CID 22466649
4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile
CID 22466695
4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 23498091
4-(4-acetylanilino)-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile
CID 91320455

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 22466547) is 4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(O)cc3O)c2cc1OC.
What is the InChIKey of 4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is TZNVNORLQOCTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-24-16-6-12-14(7-17(16)25-2)20-9-10(8-19)18(12)21-13-4-3-11(22)5-15(13)23/h3-7,9,22-23H,1-2H3,(H,20,21).
What are the key properties of 4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 337.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 22466547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).