4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene

C14H10N4O2 — CID 59490567

IUPAC4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene
SMILESO=[N+]([O-])c1ccc2c(c1)-c1c(cnc3[nH]ncc13)CC2
InChIInChI=1S/C14H10N4O2/c19-18(20)10-4-3-8-1-2-9-6-15-14-12(7-16-17-14)13(9)11(8)5-10/h3-7H,1-2H2,(H,15,16,17)
InChIKeyRKFHAAACJVHGKP-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.63
Rot. Bonds1

About 4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene

4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene (PubChem CID 59490567) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene.

Molecular Properties

Compound Name4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene
PubChem CID59490567
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene
SMILESO=[N+]([O-])c1ccc2c(c1)-c1c(cnc3[nH]ncc13)CC2
InChIInChI=1S/C14H10N4O2/c19-18(20)10-4-3-8-1-2-9-6-15-14-12(7-16-17-14)13(9)11(8)5-10/h3-7H,1-2H2,(H,15,16,17)
InChIKeyRKFHAAACJVHGKP-UHFFFAOYSA-N
XLogP2.63
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene?
The IUPAC name of 4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene (CID 59490567) is 4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene.
What is the SMILES notation for 4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene?
The canonical SMILES for 4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene is O=[N+]([O-])c1ccc2c(c1)-c1c(cnc3[nH]ncc13)CC2.
What is the InChIKey of 4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene?
The InChIKey is RKFHAAACJVHGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c19-18(20)10-4-3-8-1-2-9-6-15-14-12(7-16-17-14)13(9)11(8)5-10/h3-7H,1-2H2,(H,15,16,17).
What are the key properties of 4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene?
4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene has a molecular weight of 266.26 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene is sourced from PubChem (CID 59490567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).