5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile

C22H14BrN3O — CID 135029461

IUPAC5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)c2c(n3c1nc1ccccc13)CCCC2=O
InChIInChI=1S/C22H14BrN3O/c23-14-10-8-13(9-11-14)20-15(12-24)22-25-16-4-1-2-5-17(16)26(22)18-6-3-7-19(27)21(18)20/h1-2,4-5,8-11H,3,6-7H2
InChIKeyZGQMWAWNXYGIFL-UHFFFAOYSA-N
MW416.28 g/mol
LogP5.31
Rot. Bonds1

About 5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile

5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile (PubChem CID 135029461) has the molecular formula C22H14BrN3O and a molecular weight of 416.28 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile
PubChem CID135029461
Molecular FormulaC22H14BrN3O
Molecular Weight416.28 g/mol
Exact Mass415.03
IUPAC Name5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)c2c(n3c1nc1ccccc13)CCCC2=O
InChIInChI=1S/C22H14BrN3O/c23-14-10-8-13(9-11-14)20-15(12-24)22-25-16-4-1-2-5-17(16)26(22)18-6-3-7-19(27)21(18)20/h1-2,4-5,8-11H,3,6-7H2
InChIKeyZGQMWAWNXYGIFL-UHFFFAOYSA-N
XLogP5.31
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile
CID 135029459
7,8-diphenyl-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene
CID 71813180
(2E)-2-(hydroxymethylidene)-1-oxo-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135496360
2-bromo-1,3-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1269849
6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione
CID 139231567
(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 110273484
1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3888663
16-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 743363
16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274939
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6219630
3-cyclopropyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5056759
16-(2-piperidin-1-ylethylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1184866

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The IUPAC name of 5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile (CID 135029461) is 5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile.
What is the SMILES notation for 5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The canonical SMILES for 5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)c2c(n3c1nc1ccccc13)CCCC2=O.
What is the InChIKey of 5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The InChIKey is ZGQMWAWNXYGIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O/c23-14-10-8-13(9-11-14)20-15(12-24)22-25-16-4-1-2-5-17(16)26(22)18-6-3-7-19(27)21(18)20/h1-2,4-5,8-11H,3,6-7H2.
What are the key properties of 5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile?
5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile has a molecular weight of 416.28 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile is sourced from PubChem (CID 135029461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).