9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene

C18H12N4O4 — CID 11175462

IUPAC9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
SMILESO=[N+]([O-])c1ccc(C2=Nn3ccnc3Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C18H12N4O4/c23-22(24)13-3-1-11(2-4-13)18-14-9-16-15(25-10-26-16)7-12(14)8-17-19-5-6-21(17)20-18/h1-7,9H,8,10H2
InChIKeyPNPABSHPOBLFCG-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.72
Rot. Bonds2

About 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene

9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene (PubChem CID 11175462) has the molecular formula C18H12N4O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene.

Molecular Properties

Compound Name9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
PubChem CID11175462
Molecular FormulaC18H12N4O4
Molecular Weight348.32 g/mol
Exact Mass348.09
IUPAC Name9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
SMILESO=[N+]([O-])c1ccc(C2=Nn3ccnc3Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C18H12N4O4/c23-22(24)13-3-1-11(2-4-13)18-14-9-16-15(25-10-26-16)7-12(14)8-17-19-5-6-21(17)20-18/h1-7,9H,8,10H2
InChIKeyPNPABSHPOBLFCG-UHFFFAOYSA-N
XLogP2.72
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The IUPAC name of 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene (CID 11175462) is 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene.
What is the SMILES notation for 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The canonical SMILES for 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene is O=[N+]([O-])c1ccc(C2=Nn3ccnc3Cc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The InChIKey is PNPABSHPOBLFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4/c23-22(24)13-3-1-11(2-4-13)18-14-9-16-15(25-10-26-16)7-12(14)8-17-19-5-6-21(17)20-18/h1-7,9H,8,10H2.
What are the key properties of 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene has a molecular weight of 348.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene is sourced from PubChem (CID 11175462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).