7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile

C21H17BrN6O4 — CID 136960637

IUPAC7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
SMILESCCCn1c(O)c(C#N)c(C)c(/N=N/c2c(C#N)cc3c(c2Br)C(=O)N(CC)C3=O)c1=O
InChIInChI=1S/C21H17BrN6O4/c1-4-6-28-19(30)13(9-24)10(3)16(21(28)32)25-26-17-11(8-23)7-12-14(15(17)22)20(31)27(5-2)18(12)29/h7,30H,4-6H2,1-3H3/b26-25+
InChIKeySWPHXKMTJKTOOR-OCEACIFDSA-N
MW497.31 g/mol
LogP3.81
Rot. Bonds5

About 7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile

7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile (PubChem CID 136960637) has the molecular formula C21H17BrN6O4 and a molecular weight of 497.31 g/mol. Its IUPAC name is 7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile.

Molecular Properties

Compound Name7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
PubChem CID136960637
Molecular FormulaC21H17BrN6O4
Molecular Weight497.31 g/mol
Exact Mass496.05
IUPAC Name7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
SMILESCCCn1c(O)c(C#N)c(C)c(/N=N/c2c(C#N)cc3c(c2Br)C(=O)N(CC)C3=O)c1=O
InChIInChI=1S/C21H17BrN6O4/c1-4-6-28-19(30)13(9-24)10(3)16(21(28)32)25-26-17-11(8-23)7-12-14(15(17)22)20(31)27(5-2)18(12)29/h7,30H,4-6H2,1-3H3/b26-25+
InChIKeySWPHXKMTJKTOOR-OCEACIFDSA-N
XLogP3.81
TPSA151.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
CID 136960641
7-bromo-6-[[5-cyano-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]-2-methyl-1,3-dioxoisoindole-5-carbonitrile
CID 137287296
5-[(3-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propylpyridine-3-carbonitrile
CID 135835967
methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate
CID 136960645
5-[(2-bromophenyl)diazenyl]-1-ethyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835511
7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
CID 118231040
1-butyl-5-[(4-fluorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835426
1-hexyl-2-hydroxy-4-methyl-5-[(3-methylphenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835581
1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile
CID 118231059
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 940939
1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?
The IUPAC name of 7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile (CID 136960637) is 7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile.
What is the SMILES notation for 7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?
The canonical SMILES for 7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile is CCCn1c(O)c(C#N)c(C)c(/N=N/c2c(C#N)cc3c(c2Br)C(=O)N(CC)C3=O)c1=O.
What is the InChIKey of 7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?
The InChIKey is SWPHXKMTJKTOOR-OCEACIFDSA-N. The full InChI is InChI=1S/C21H17BrN6O4/c1-4-6-28-19(30)13(9-24)10(3)16(21(28)32)25-26-17-11(8-23)7-12-14(15(17)22)20(31)27(5-2)18(12)29/h7,30H,4-6H2,1-3H3/b26-25+.
What are the key properties of 7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?
7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile has a molecular weight of 497.31 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile is sourced from PubChem (CID 136960637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).