4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid

C19H13N5O4S — CID 136508585

IUPAC4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid
SMILESCc1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C19H13N5O4S/c1-11-14(10-20)18-21-15-4-2-3-5-16(15)24(18)19(25)17(11)23-22-12-6-8-13(9-7-12)29(26,27)28/h2-9,21H,1H3,(H,26,27,28)/b23-22+
InChIKeyBPKRSZPRSYPCCR-GHVJWSGMSA-N
MW407.41 g/mol
LogP3.62
Rot. Bonds3

About 4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid

4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid (PubChem CID 136508585) has the molecular formula C19H13N5O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid
PubChem CID136508585
Molecular FormulaC19H13N5O4S
Molecular Weight407.41 g/mol
Exact Mass407.07
IUPAC Name4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid
SMILESCc1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C19H13N5O4S/c1-11-14(10-20)18-21-15-4-2-3-5-16(15)24(18)19(25)17(11)23-22-12-6-8-13(9-7-12)29(26,27)28/h2-9,21H,1H3,(H,26,27,28)/b23-22+
InChIKeyBPKRSZPRSYPCCR-GHVJWSGMSA-N
XLogP3.62
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid (CID 136508585) is 4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid is Cc1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid?
The InChIKey is BPKRSZPRSYPCCR-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H13N5O4S/c1-11-14(10-20)18-21-15-4-2-3-5-16(15)24(18)19(25)17(11)23-22-12-6-8-13(9-7-12)29(26,27)28/h2-9,21H,1H3,(H,26,27,28)/b23-22+.
What are the key properties of 4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid?
4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid has a molecular weight of 407.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136508585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).