4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene

C15H12N2O3 — CID 5304501

IUPAC4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
SMILESO=[N+]([O-])c1ccc2c(c1)N1CCCc3cccc(c31)O2
InChIInChI=1S/C15H12N2O3/c18-17(19)11-6-7-13-12(9-11)16-8-2-4-10-3-1-5-14(20-13)15(10)16/h1,3,5-7,9H,2,4,8H2
InChIKeyPFJCEASECNPLII-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.78
Rot. Bonds1

About 4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene

4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene (PubChem CID 5304501) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene.

Molecular Properties

Compound Name4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
PubChem CID5304501
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
SMILESO=[N+]([O-])c1ccc2c(c1)N1CCCc3cccc(c31)O2
InChIInChI=1S/C15H12N2O3/c18-17(19)11-6-7-13-12(9-11)16-8-2-4-10-3-1-5-14(20-13)15(10)16/h1,3,5-7,9H,2,4,8H2
InChIKeyPFJCEASECNPLII-UHFFFAOYSA-N
XLogP3.78
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'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 4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene?
The IUPAC name of 4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene (CID 5304501) is 4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene.
What is the SMILES notation for 4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene?
The canonical SMILES for 4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene is O=[N+]([O-])c1ccc2c(c1)N1CCCc3cccc(c31)O2.
What is the InChIKey of 4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene?
The InChIKey is PFJCEASECNPLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-17(19)11-6-7-13-12(9-11)16-8-2-4-10-3-1-5-14(20-13)15(10)16/h1,3,5-7,9H,2,4,8H2.
What are the key properties of 4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene?
4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene has a molecular weight of 268.27 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene is sourced from PubChem (CID 5304501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).