5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione

C16H13N3O4S — CID 66557023

IUPAC5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione
SMILESO=C1NCCNC(=O)c2ccc([N+](=O)[O-])cc2Sc2ccccc21
InChIInChI=1S/C16H13N3O4S/c20-15-11-3-1-2-4-13(11)24-14-9-10(19(22)23)5-6-12(14)16(21)18-8-7-17-15/h1-6,9H,7-8H2,(H,17,20)(H,18,21)
InChIKeyRRWBKQFDYYGDQP-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.22
Rot. Bonds1

About 5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione

5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione (PubChem CID 66557023) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione.

Molecular Properties

Compound Name5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione
PubChem CID66557023
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione
SMILESO=C1NCCNC(=O)c2ccc([N+](=O)[O-])cc2Sc2ccccc21
InChIInChI=1S/C16H13N3O4S/c20-15-11-3-1-2-4-13(11)24-14-9-10(19(22)23)5-6-12(14)16(21)18-8-7-17-15/h1-6,9H,7-8H2,(H,17,20)(H,18,21)
InChIKeyRRWBKQFDYYGDQP-UHFFFAOYSA-N
XLogP2.22
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione?
The IUPAC name of 5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione (CID 66557023) is 5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione.
What is the SMILES notation for 5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione?
The canonical SMILES for 5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione is O=C1NCCNC(=O)c2ccc([N+](=O)[O-])cc2Sc2ccccc21.
What is the InChIKey of 5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione?
The InChIKey is RRWBKQFDYYGDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c20-15-11-3-1-2-4-13(11)24-14-9-10(19(22)23)5-6-12(14)16(21)18-8-7-17-15/h1-6,9H,7-8H2,(H,17,20)(H,18,21).
What are the key properties of 5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione?
5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione has a molecular weight of 343.36 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione is sourced from PubChem (CID 66557023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).