4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C19H16BrN3O2 — CID 5328856

IUPAC4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(C)c(Br)c3)c2cc1OC
InChIInChI=1S/C19H16BrN3O2/c1-11-4-5-13(6-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23)
InChIKeyBOXDQGATHFGEIB-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.94
Rot. Bonds4

About 4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328856) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is 4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328856
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Name4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(C)c(Br)c3)c2cc1OC
InChIInChI=1S/C19H16BrN3O2/c1-11-4-5-13(6-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23)
InChIKeyBOXDQGATHFGEIB-UHFFFAOYSA-N
XLogP4.94
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328856) is 4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(C)c(Br)c3)c2cc1OC.
What is the InChIKey of 4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is BOXDQGATHFGEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-11-4-5-13(6-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23).
What are the key properties of 4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 398.26 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).