9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C11H11N3O3S — CID 50927845

IUPAC9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCC12CC(NC(=S)N1)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C11H11N3O3S/c1-11-5-8(12-10(18)13-11)7-4-6(14(15)16)2-3-9(7)17-11/h2-4,8H,5H2,1H3,(H2,12,13,18)
InChIKeyDYVOIXZOHYYHCE-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.61
Rot. Bonds1

About 9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 50927845) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID50927845
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCC12CC(NC(=S)N1)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C11H11N3O3S/c1-11-5-8(12-10(18)13-11)7-4-6(14(15)16)2-3-9(7)17-11/h2-4,8H,5H2,1H3,(H2,12,13,18)
InChIKeyDYVOIXZOHYYHCE-UHFFFAOYSA-N
XLogP1.61
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 50927845) is 9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CC12CC(NC(=S)N1)c1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is DYVOIXZOHYYHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-11-5-8(12-10(18)13-11)7-4-6(14(15)16)2-3-9(7)17-11/h2-4,8H,5H2,1H3,(H2,12,13,18).
What are the key properties of 9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 265.29 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 50927845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).