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

C18H13BrN2O2 — CID 174463121

IUPAC4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(-c3ccc(Br)cc3)c2cc1OC
InChIInChI=1S/C18H13BrN2O2/c1-22-16-7-14-15(8-17(16)23-2)21-10-12(9-20)18(14)11-3-5-13(19)6-4-11/h3-8,10H,1-2H3
InChIKeyDRFPCGVCZBKLED-UHFFFAOYSA-N
MW369.22 g/mol
LogP4.55
Rot. Bonds3

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

4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 174463121) has the molecular formula C18H13BrN2O2 and a molecular weight of 369.22 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID174463121
Molecular FormulaC18H13BrN2O2
Molecular Weight369.22 g/mol
Exact Mass368.02
IUPAC Name4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(-c3ccc(Br)cc3)c2cc1OC
InChIInChI=1S/C18H13BrN2O2/c1-22-16-7-14-15(8-17(16)23-2)21-10-12(9-20)18(14)11-3-5-13(19)6-4-11/h3-8,10H,1-2H3
InChIKeyDRFPCGVCZBKLED-UHFFFAOYSA-N
XLogP4.55
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile (CID 174463121) is 4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(-c3ccc(Br)cc3)c2cc1OC.
What is the InChIKey of 4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is DRFPCGVCZBKLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O2/c1-22-16-7-14-15(8-17(16)23-2)21-10-12(9-20)18(14)11-3-5-13(19)6-4-11/h3-8,10H,1-2H3.
What are the key properties of 4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 369.22 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 174463121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).