4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid

C13H9N3O4S — CID 101448188

IUPAC4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid
SMILESCc1cc(=O)n2c([nH]c3cc(S(=O)(=O)O)ccc32)c1C#N
InChIInChI=1S/C13H9N3O4S/c1-7-4-12(17)16-11-3-2-8(21(18,19)20)5-10(11)15-13(16)9(7)6-14/h2-5,15H,1H3,(H,18,19,20)
InChIKeyRPVMFADKYRDIPI-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.21
Rot. Bonds1

About 4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid

4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid (PubChem CID 101448188) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid.

Molecular Properties

Compound Name4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid
PubChem CID101448188
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid
SMILESCc1cc(=O)n2c([nH]c3cc(S(=O)(=O)O)ccc32)c1C#N
InChIInChI=1S/C13H9N3O4S/c1-7-4-12(17)16-11-3-2-8(21(18,19)20)5-10(11)15-13(16)9(7)6-14/h2-5,15H,1H3,(H,18,19,20)
InChIKeyRPVMFADKYRDIPI-UHFFFAOYSA-N
XLogP1.21
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid?
The IUPAC name of 4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid (CID 101448188) is 4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid.
What is the SMILES notation for 4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid?
The canonical SMILES for 4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid is Cc1cc(=O)n2c([nH]c3cc(S(=O)(=O)O)ccc32)c1C#N.
What is the InChIKey of 4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid?
The InChIKey is RPVMFADKYRDIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c1-7-4-12(17)16-11-3-2-8(21(18,19)20)5-10(11)15-13(16)9(7)6-14/h2-5,15H,1H3,(H,18,19,20).
What are the key properties of 4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid?
4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid has a molecular weight of 303.30 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid is sourced from PubChem (CID 101448188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).