(4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C13H10N6O3 — CID 136806321

IUPAC(4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@H](c2ccc([N+](=O)[O-])o2)n2c(nc3ccccc32)N1
InChIInChI=1S/C13H10N6O3/c14-12-16-11(9-5-6-10(22-9)19(20)21)18-8-4-2-1-3-7(8)15-13(18)17-12/h1-6,11H,(H3,14,15,16,17)/t11-/m0/s1
InChIKeyMJBDJYFOGFLXAU-NSHDSACASA-N
MW298.26 g/mol
LogP1.82
Rot. Bonds2

About (4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

(4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 136806321) has the molecular formula C13H10N6O3 and a molecular weight of 298.26 g/mol. Its IUPAC name is (4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID136806321
Molecular FormulaC13H10N6O3
Molecular Weight298.26 g/mol
Exact Mass298.08
IUPAC Name(4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@H](c2ccc([N+](=O)[O-])o2)n2c(nc3ccccc32)N1
InChIInChI=1S/C13H10N6O3/c14-12-16-11(9-5-6-10(22-9)19(20)21)18-8-4-2-1-3-7(8)15-13(18)17-12/h1-6,11H,(H3,14,15,16,17)/t11-/m0/s1
InChIKeyMJBDJYFOGFLXAU-NSHDSACASA-N
XLogP1.82
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 136806321) is (4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is NC1=N[C@H](c2ccc([N+](=O)[O-])o2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is MJBDJYFOGFLXAU-NSHDSACASA-N. The full InChI is InChI=1S/C13H10N6O3/c14-12-16-11(9-5-6-10(22-9)19(20)21)18-8-4-2-1-3-7(8)15-13(18)17-12/h1-6,11H,(H3,14,15,16,17)/t11-/m0/s1.
What are the key properties of (4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 298.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 136806321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).