2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide

C13H16N6O4S — CID 159689531

IUPAC2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESNc1ccc2c(c1)NCN2.O=[N+]([O-])c1ccc2c(c1)NS(=O)(=O)N2.[H][H]
InChIInChI=1S/C7H9N3.C6H5N3O4S.H2/c8-5-1-2-6-7(3-5)10-4-9-6;10-9(11)4-1-2-5-6(3-4)8-14(12,13)7-5;/h1-3,9-10H,4,8H2;1-3,7-8H;1H
InChIKeyMWFQKRMIZDICDB-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.99
Rot. Bonds1

About 2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide

2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 159689531) has the molecular formula C13H16N6O4S and a molecular weight of 352.38 g/mol. Its IUPAC name is 2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID159689531
Molecular FormulaC13H16N6O4S
Molecular Weight352.38 g/mol
Exact Mass352.10
IUPAC Name2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESNc1ccc2c(c1)NCN2.O=[N+]([O-])c1ccc2c(c1)NS(=O)(=O)N2.[H][H]
InChIInChI=1S/C7H9N3.C6H5N3O4S.H2/c8-5-1-2-6-7(3-5)10-4-9-6;10-9(11)4-1-2-5-6(3-4)8-14(12,13)7-5;/h1-3,9-10H,4,8H2;1-3,7-8H;1H
InChIKeyMWFQKRMIZDICDB-UHFFFAOYSA-N
XLogP1.99
TPSA151.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 159689531) is 2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide is Nc1ccc2c(c1)NCN2.O=[N+]([O-])c1ccc2c(c1)NS(=O)(=O)N2.[H][H].
What is the InChIKey of 2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is MWFQKRMIZDICDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3.C6H5N3O4S.H2/c8-5-1-2-6-7(3-5)10-4-9-6;10-9(11)4-1-2-5-6(3-4)8-14(12,13)7-5;/h1-3,9-10H,4,8H2;1-3,7-8H;1H.
What are the key properties of 2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide?
2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 352.38 g/mol, XLogP of 1.99, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 159689531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).