4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile

C20H18BrN3O2 — CID 5328838

IUPAC4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCC
InChIInChI=1S/C20H18BrN3O2/c1-3-25-18-9-16-17(10-19(18)26-4-2)23-12-13(11-22)20(16)24-15-7-5-6-14(21)8-15/h5-10,12H,3-4H2,1-2H3,(H,23,24)
InChIKeyZXILYRWRAKLTOG-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.41
Rot. Bonds6

About 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile

4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile (PubChem CID 5328838) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile
PubChem CID5328838
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCC
InChIInChI=1S/C20H18BrN3O2/c1-3-25-18-9-16-17(10-19(18)26-4-2)23-12-13(11-22)20(16)24-15-7-5-6-14(21)8-15/h5-10,12H,3-4H2,1-2H3,(H,23,24)
InChIKeyZXILYRWRAKLTOG-UHFFFAOYSA-N
XLogP5.41
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile (CID 5328838) is 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCC.
What is the InChIKey of 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile?
The InChIKey is ZXILYRWRAKLTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-3-25-18-9-16-17(10-19(18)26-4-2)23-12-13(11-22)20(16)24-15-7-5-6-14(21)8-15/h5-10,12H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile?
4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile has a molecular weight of 412.29 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).