4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile

C21H13BrN2O2 — CID 122214245

IUPAC4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(Br)cc2)C2=C(N1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C21H13BrN2O2/c1-11-16(10-23)17(12-6-8-13(22)9-7-12)18-19(24-11)14-4-2-3-5-15(14)20(25)21(18)26/h2-9,17,24H,1H3
InChIKeyBXAWTCILTVVBMN-UHFFFAOYSA-N
MW405.25 g/mol
LogP4.11
Rot. Bonds1

About 4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile

4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile (PubChem CID 122214245) has the molecular formula C21H13BrN2O2 and a molecular weight of 405.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile
PubChem CID122214245
Molecular FormulaC21H13BrN2O2
Molecular Weight405.25 g/mol
Exact Mass404.02
IUPAC Name4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(Br)cc2)C2=C(N1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C21H13BrN2O2/c1-11-16(10-23)17(12-6-8-13(22)9-7-12)18-19(24-11)14-4-2-3-5-15(14)20(25)21(18)26/h2-9,17,24H,1H3
InChIKeyBXAWTCILTVVBMN-UHFFFAOYSA-N
XLogP4.11
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 3554989
(4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 946895
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1098875
(4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 32641017
2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 4587720
10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
CID 3421127
2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
CID 5188219
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329
6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524251
(4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
CID 1215128
2-amino-5-oxo-4-phenyl-4H-indeno[1,2-b]pyran-3-carbonitrile
CID 5062571

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile (CID 122214245) is 4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile is CC1=C(C#N)C(c2ccc(Br)cc2)C2=C(N1)c1ccccc1C(=O)C2=O.
What is the InChIKey of 4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile?
The InChIKey is BXAWTCILTVVBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O2/c1-11-16(10-23)17(12-6-8-13(22)9-7-12)18-19(24-11)14-4-2-3-5-15(14)20(25)21(18)26/h2-9,17,24H,1H3.
What are the key properties of 4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile?
4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile has a molecular weight of 405.25 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 122214245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).