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

C14H8N4O3 — CID 164853588

IUPAC14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one
SMILESO=c1c2cccnc2nc2n1-c1ccc([N+](=O)[O-])cc1C2
InChIInChI=1S/C14H8N4O3/c19-14-10-2-1-5-15-13(10)16-12-7-8-6-9(18(20)21)3-4-11(8)17(12)14/h1-6H,7H2
InChIKeySFBLWSRAXHVYDU-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.59
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-heptaen-9-one

14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one (PubChem CID 164853588) has the molecular formula C14H8N4O3 and a molecular weight of 280.24 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-heptaen-9-one.

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-heptaen-9-one
PubChem CID164853588
Molecular FormulaC14H8N4O3
Molecular Weight280.24 g/mol
Exact Mass280.06
IUPAC Name14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one
SMILESO=c1c2cccnc2nc2n1-c1ccc([N+](=O)[O-])cc1C2
InChIInChI=1S/C14H8N4O3/c19-14-10-2-1-5-15-13(10)16-12-7-8-6-9(18(20)21)3-4-11(8)17(12)14/h1-6H,7H2
InChIKeySFBLWSRAXHVYDU-UHFFFAOYSA-N
XLogP1.59
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
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'}

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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-heptaen-9-one?
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-heptaen-9-one (CID 164853588) is 14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one.
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-heptaen-9-one?
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-heptaen-9-one is O=c1c2cccnc2nc2n1-c1ccc([N+](=O)[O-])cc1C2.
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-heptaen-9-one?
The InChIKey is SFBLWSRAXHVYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O3/c19-14-10-2-1-5-15-13(10)16-12-7-8-6-9(18(20)21)3-4-11(8)17(12)14/h1-6H,7H2.
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-heptaen-9-one?
14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one has a molecular weight of 280.24 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 6 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-heptaen-9-one is sourced from PubChem (CID 164853588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).