3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

C12H9ClN2O4 — CID 110272554

IUPAC3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESO=C1c2cccc3c2N(CCC3)C(=O)C1(Cl)[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O4/c13-12(15(18)19)10(16)8-5-1-3-7-4-2-6-14(9(7)8)11(12)17/h1,3,5H,2,4,6H2
InChIKeyJZFXAWWKTMGLDV-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.37
Rot. Bonds1

About 3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (PubChem CID 110272554) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

Molecular Properties

Compound Name3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
PubChem CID110272554
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESO=C1c2cccc3c2N(CCC3)C(=O)C1(Cl)[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O4/c13-12(15(18)19)10(16)8-5-1-3-7-4-2-6-14(9(7)8)11(12)17/h1,3,5H,2,4,6H2
InChIKeyJZFXAWWKTMGLDV-UHFFFAOYSA-N
XLogP1.37
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The IUPAC name of 3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (CID 110272554) is 3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.
What is the SMILES notation for 3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The canonical SMILES for 3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is O=C1c2cccc3c2N(CCC3)C(=O)C1(Cl)[N+](=O)[O-].
What is the InChIKey of 3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The InChIKey is JZFXAWWKTMGLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-12(15(18)19)10(16)8-5-1-3-7-4-2-6-14(9(7)8)11(12)17/h1,3,5H,2,4,6H2.
What are the key properties of 3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione has a molecular weight of 280.67 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is sourced from PubChem (CID 110272554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).