9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C15H17N3O3S — CID 3374255

IUPAC9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESC=CCN1C(=S)NC2c3cc([N+](=O)[O-])ccc3OC1(C)C2C
InChIInChI=1S/C15H17N3O3S/c1-4-7-17-14(22)16-13-9(2)15(17,3)21-12-6-5-10(18(19)20)8-11(12)13/h4-6,8-9,13H,1,7H2,2-3H3,(H,16,22)
InChIKeyXYMXYGCSCWMLLU-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.76
Rot. Bonds3

About 9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 3374255) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID3374255
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESC=CCN1C(=S)NC2c3cc([N+](=O)[O-])ccc3OC1(C)C2C
InChIInChI=1S/C15H17N3O3S/c1-4-7-17-14(22)16-13-9(2)15(17,3)21-12-6-5-10(18(19)20)8-11(12)13/h4-6,8-9,13H,1,7H2,2-3H3,(H,16,22)
InChIKeyXYMXYGCSCWMLLU-UHFFFAOYSA-N
XLogP2.76
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 3374255) is 9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is C=CCN1C(=S)NC2c3cc([N+](=O)[O-])ccc3OC1(C)C2C.
What is the InChIKey of 9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is XYMXYGCSCWMLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-4-7-17-14(22)16-13-9(2)15(17,3)21-12-6-5-10(18(19)20)8-11(12)13/h4-6,8-9,13H,1,7H2,2-3H3,(H,16,22).
What are the key properties of 9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 319.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 3374255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).