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

C15H7N5O3 — CID 110272474

IUPAC4-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
SMILES[N-]=[N+]=Nc1c([N+](=O)[O-])c(=O)n2c3ccccc3c3cccc1c32
InChIInChI=1S/C15H7N5O3/c16-18-17-12-10-6-3-5-9-8-4-1-2-7-11(8)19(13(9)10)15(21)14(12)20(22)23/h1-7H
InChIKeyPRMFHWGKYRMRAQ-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.89
Rot. Bonds2

About 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

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 (PubChem CID 110272474) has the molecular formula C15H7N5O3 and a molecular weight of 305.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
PubChem CID110272474
Molecular FormulaC15H7N5O3
Molecular Weight305.25 g/mol
Exact Mass305.05
IUPAC Name4-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
SMILES[N-]=[N+]=Nc1c([N+](=O)[O-])c(=O)n2c3ccccc3c3cccc1c32
InChIInChI=1S/C15H7N5O3/c16-18-17-12-10-6-3-5-9-8-4-1-2-7-11(8)19(13(9)10)15(21)14(12)20(22)23/h1-7H
InChIKeyPRMFHWGKYRMRAQ-UHFFFAOYSA-N
XLogP3.89
TPSA113.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [N-]=[N+]=Nc1c([N+](=O)[O-])c(=O)n2c3ccccc3c3cccc1c32.
What is the InChIKey of 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?
The InChIKey is PRMFHWGKYRMRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7N5O3/c16-18-17-12-10-6-3-5-9-8-4-1-2-7-11(8)19(13(9)10)15(21)14(12)20(22)23/h1-7H.
What are the key properties of 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?
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 has a molecular weight of 305.25 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110272474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).