9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene

C15H8N4O4 — CID 118711719

IUPAC9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene
SMILESO=[N+]([O-])c1cc2[nH]ncc2c2c1ncc1cc3c(cc12)OCO3
InChIInChI=1S/C15H8N4O4/c20-19(21)11-3-10-9(5-17-18-10)14-8-2-13-12(22-6-23-13)1-7(8)4-16-15(11)14/h1-5H,6H2,(H,17,18)
InChIKeyYBPHBMYSPLWDCC-UHFFFAOYSA-N
MW308.25 g/mol
LogP2.90
Rot. Bonds1

About 9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene

9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene (PubChem CID 118711719) has the molecular formula C15H8N4O4 and a molecular weight of 308.25 g/mol. Its IUPAC name is 9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene.

Molecular Properties

Compound Name9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene
PubChem CID118711719
Molecular FormulaC15H8N4O4
Molecular Weight308.25 g/mol
Exact Mass308.05
IUPAC Name9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene
SMILESO=[N+]([O-])c1cc2[nH]ncc2c2c1ncc1cc3c(cc12)OCO3
InChIInChI=1S/C15H8N4O4/c20-19(21)11-3-10-9(5-17-18-10)14-8-2-13-12(22-6-23-13)1-7(8)4-16-15(11)14/h1-5H,6H2,(H,17,18)
InChIKeyYBPHBMYSPLWDCC-UHFFFAOYSA-N
XLogP2.90
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene?
The IUPAC name of 9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene (CID 118711719) is 9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene.
What is the SMILES notation for 9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene?
The canonical SMILES for 9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene is O=[N+]([O-])c1cc2[nH]ncc2c2c1ncc1cc3c(cc12)OCO3.
What is the InChIKey of 9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene?
The InChIKey is YBPHBMYSPLWDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O4/c20-19(21)11-3-10-9(5-17-18-10)14-8-2-13-12(22-6-23-13)1-7(8)4-16-15(11)14/h1-5H,6H2,(H,17,18).
What are the key properties of 9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene?
9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene has a molecular weight of 308.25 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene is sourced from PubChem (CID 118711719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).