13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene

C13H7N3O2S — CID 118198065

IUPAC13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene
SMILESO=[N+]([O-])c1cccc2c1c1ccsc1c1ccnn12
InChIInChI=1S/C13H7N3O2S/c17-16(18)10-3-1-2-9-12(10)8-5-7-19-13(8)11-4-6-14-15(9)11/h1-7H
InChIKeyACMBKPGNTZECCN-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.61
Rot. Bonds1

About 13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene

13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene (PubChem CID 118198065) has the molecular formula C13H7N3O2S and a molecular weight of 269.29 g/mol. Its IUPAC name is 13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene.

Molecular Properties

Compound Name13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene
PubChem CID118198065
Molecular FormulaC13H7N3O2S
Molecular Weight269.29 g/mol
Exact Mass269.03
IUPAC Name13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene
SMILESO=[N+]([O-])c1cccc2c1c1ccsc1c1ccnn12
InChIInChI=1S/C13H7N3O2S/c17-16(18)10-3-1-2-9-12(10)8-5-7-19-13(8)11-4-6-14-15(9)11/h1-7H
InChIKeyACMBKPGNTZECCN-UHFFFAOYSA-N
XLogP3.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
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 13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene?
The IUPAC name of 13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene (CID 118198065) is 13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene.
What is the SMILES notation for 13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene?
The canonical SMILES for 13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene is O=[N+]([O-])c1cccc2c1c1ccsc1c1ccnn12.
What is the InChIKey of 13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene?
The InChIKey is ACMBKPGNTZECCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O2S/c17-16(18)10-3-1-2-9-12(10)8-5-7-19-13(8)11-4-6-14-15(9)11/h1-7H.
What are the key properties of 13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene?
13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene has a molecular weight of 269.29 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene is sourced from PubChem (CID 118198065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).