14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione

C14H6N4O4 — CID 505777

IUPAC14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
SMILESO=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ncccc1c2=O
InChIInChI=1S/C14H6N4O4/c19-11-9-6-7(18(21)22)3-4-10(9)17-13(11)16-12-8(14(17)20)2-1-5-15-12/h1-6H
InChIKeyJFKIDZDKVRLLAB-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.23
Rot. Bonds1

About 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione

14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione (PubChem CID 505777) has the molecular formula C14H6N4O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione.

Molecular Properties

Compound Name14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
PubChem CID505777
Molecular FormulaC14H6N4O4
Molecular Weight294.23 g/mol
Exact Mass294.04
IUPAC Name14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
SMILESO=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ncccc1c2=O
InChIInChI=1S/C14H6N4O4/c19-11-9-6-7(18(21)22)3-4-10(9)17-13(11)16-12-8(14(17)20)2-1-5-15-12/h1-6H
InChIKeyJFKIDZDKVRLLAB-UHFFFAOYSA-N
XLogP1.23
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.23
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 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione?
The IUPAC name of 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione (CID 505777) is 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione.
What is the SMILES notation for 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione?
The canonical SMILES for 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione is O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ncccc1c2=O.
What is the InChIKey of 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione?
The InChIKey is JFKIDZDKVRLLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N4O4/c19-11-9-6-7(18(21)22)3-4-10(9)17-13(11)16-12-8(14(17)20)2-1-5-15-12/h1-6H.
What are the key properties of 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione?
14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione has a molecular weight of 294.23 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione is sourced from PubChem (CID 505777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).