4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine

C13H18N4Se — CID 142286720

IUPAC4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine
SMILESCC(C)c1c(N)c(N=[Se])c(C(C)C)c2c1=NCN=2
InChIInChI=1S/C13H18N4Se/c1-6(2)8-10(14)11(17-18)9(7(3)4)13-12(8)15-5-16-13/h6-7H,5,14H2,1-4H3
InChIKeyGLRVQUVVQVUAAJ-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.71
Rot. Bonds3

About 4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine

4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine (PubChem CID 142286720) has the molecular formula C13H18N4Se and a molecular weight of 309.28 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine.

Molecular Properties

Compound Name4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine
PubChem CID142286720
Molecular FormulaC13H18N4Se
Molecular Weight309.28 g/mol
Exact Mass310.07
IUPAC Name4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine
SMILESCC(C)c1c(N)c(N=[Se])c(C(C)C)c2c1=NCN=2
InChIInChI=1S/C13H18N4Se/c1-6(2)8-10(14)11(17-18)9(7(3)4)13-12(8)15-5-16-13/h6-7H,5,14H2,1-4H3
InChIKeyGLRVQUVVQVUAAJ-UHFFFAOYSA-N
XLogP1.71
TPSA63.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine?
The IUPAC name of 4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine (CID 142286720) is 4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine.
What is the SMILES notation for 4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine?
The canonical SMILES for 4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine is CC(C)c1c(N)c(N=[Se])c(C(C)C)c2c1=NCN=2.
What is the InChIKey of 4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine?
The InChIKey is GLRVQUVVQVUAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4Se/c1-6(2)8-10(14)11(17-18)9(7(3)4)13-12(8)15-5-16-13/h6-7H,5,14H2,1-4H3.
What are the key properties of 4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine?
4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine has a molecular weight of 309.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)-6-selenonitroso-2H-benzimidazol-5-amine is sourced from PubChem (CID 142286720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).