13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene

C14H14N4O3 — CID 12568862

IUPAC13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene
SMILESO=[N+]([O-])c1cccc2nc3c(nc12)OCC1CCCCN31
InChIInChI=1S/C14H14N4O3/c19-18(20)11-6-3-5-10-12(11)16-14-13(15-10)17-7-2-1-4-9(17)8-21-14/h3,5-6,9H,1-2,4,7-8H2
InChIKeyCUBAUWNQOGIEPW-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.29
Rot. Bonds1

About 13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene

13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene (PubChem CID 12568862) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene.

Molecular Properties

Compound Name13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene
PubChem CID12568862
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene
SMILESO=[N+]([O-])c1cccc2nc3c(nc12)OCC1CCCCN31
InChIInChI=1S/C14H14N4O3/c19-18(20)11-6-3-5-10-12(11)16-14-13(15-10)17-7-2-1-4-9(17)8-21-14/h3,5-6,9H,1-2,4,7-8H2
InChIKeyCUBAUWNQOGIEPW-UHFFFAOYSA-N
XLogP2.29
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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CID 20342549
14-Fluoro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene
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16-Nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene
CID 12568863

Frequently Asked Questions

What is the IUPAC name of 13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene?
The IUPAC name of 13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene (CID 12568862) is 13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene.
What is the SMILES notation for 13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene?
The canonical SMILES for 13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene is O=[N+]([O-])c1cccc2nc3c(nc12)OCC1CCCCN31.
What is the InChIKey of 13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene?
The InChIKey is CUBAUWNQOGIEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-18(20)11-6-3-5-10-12(11)16-14-13(15-10)17-7-2-1-4-9(17)8-21-14/h3,5-6,9H,1-2,4,7-8H2.
What are the key properties of 13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene?
13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene has a molecular weight of 286.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene is sourced from PubChem (CID 12568862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).