3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

C15H7N5O4 — CID 110272478

IUPAC3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILES[N-]=[N+]=NC1([N+](=O)[O-])C(=O)c2cccc3c4ccccc4n(c23)C1=O
InChIInChI=1S/C15H7N5O4/c16-18-17-15(20(23)24)13(21)10-6-3-5-9-8-4-1-2-7-11(8)19(12(9)10)14(15)22/h1-7H
InChIKeyZAOSZNMEDNUSQA-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.91
Rot. Bonds2

About 3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (PubChem CID 110272478) has the molecular formula C15H7N5O4 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.

Molecular Properties

Compound Name3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
PubChem CID110272478
Molecular FormulaC15H7N5O4
Molecular Weight321.25 g/mol
Exact Mass321.05
IUPAC Name3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILES[N-]=[N+]=NC1([N+](=O)[O-])C(=O)c2cccc3c4ccccc4n(c23)C1=O
InChIInChI=1S/C15H7N5O4/c16-18-17-15(20(23)24)13(21)10-6-3-5-9-8-4-1-2-7-11(8)19(12(9)10)14(15)22/h1-7H
InChIKeyZAOSZNMEDNUSQA-UHFFFAOYSA-N
XLogP2.91
TPSA130.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3-Benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
CID 2786158
5-Azido-5-phenyl-4h-pyrido[3,2,1-jk]carbazole-4,6(5h)-dione
CID 376998
AE-406/41056501
CID 2785533
6-Nitro-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 12156676
Dinitroacridinone
CID 73453797
(3E)-3-(2,2,2-trifluoro-1-hydroxyethylidene)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
CID 166464978
3-(2,2,2-Trifluoro-1-hydroxyethylidene)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
CID 174033188
5-Azido-5-butyl-4h-pyrido[3,2,1-jk]carbazole-4,6(5h)-dione
CID 2784432
3-Chloro-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
CID 2785514
1,9-(Benzylnitromalonyl)-carbazol
CID 2794400
1-Azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione
CID 110272422
4-Azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
CID 110272474

Frequently Asked Questions

What is the IUPAC name of 3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The IUPAC name of 3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (CID 110272478) is 3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.
What is the SMILES notation for 3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The canonical SMILES for 3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is [N-]=[N+]=NC1([N+](=O)[O-])C(=O)c2cccc3c4ccccc4n(c23)C1=O.
What is the InChIKey of 3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The InChIKey is ZAOSZNMEDNUSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7N5O4/c16-18-17-15(20(23)24)13(21)10-6-3-5-9-8-4-1-2-7-11(8)19(12(9)10)14(15)22/h1-7H.
What are the key properties of 3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione has a molecular weight of 321.25 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is sourced from PubChem (CID 110272478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).