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

C15H7ClN2O4 — CID 2785514

IUPAC3-chloro-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESO=C1c2cccc3c4ccccc4n(c23)C(=O)C1(Cl)[N+](=O)[O-]
InChIInChI=1S/C15H7ClN2O4/c16-15(18(21)22)13(19)10-6-3-5-9-8-4-1-2-7-11(8)17(12(9)10)14(15)20/h1-7H
InChIKeyUHUABPHBJIHZNX-UHFFFAOYSA-N
MW314.68 g/mol
LogP2.84
Rot. Bonds1

About 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

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 (PubChem CID 2785514) has the molecular formula C15H7ClN2O4 and a molecular weight of 314.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
PubChem CID2785514
Molecular FormulaC15H7ClN2O4
Molecular Weight314.68 g/mol
Exact Mass314.01
IUPAC Name3-chloro-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESO=C1c2cccc3c4ccccc4n(c23)C(=O)C1(Cl)[N+](=O)[O-]
InChIInChI=1S/C15H7ClN2O4/c16-15(18(21)22)13(19)10-6-3-5-9-8-4-1-2-7-11(8)17(12(9)10)14(15)20/h1-7H
InChIKeyUHUABPHBJIHZNX-UHFFFAOYSA-N
XLogP2.84
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2cccc3c4ccccc4n(c23)C(=O)C1(Cl)[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is UHUABPHBJIHZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClN2O4/c16-15(18(21)22)13(19)10-6-3-5-9-8-4-1-2-7-11(8)17(12(9)10)14(15)20/h1-7H.
What are the key properties of 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?
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 has a molecular weight of 314.68 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2785514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).