4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C12H10N2O4 — CID 54694101

IUPAC4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=c1c([N+](=O)[O-])c(O)c2cccc3c2n1CCC3
InChIInChI=1S/C12H10N2O4/c15-11-8-5-1-3-7-4-2-6-13(9(7)8)12(16)10(11)14(17)18/h1,3,5,15H,2,4,6H2
InChIKeyQLMBHOQBBXZBQL-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.56
Rot. Bonds1

About 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 54694101) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID54694101
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=c1c([N+](=O)[O-])c(O)c2cccc3c2n1CCC3
InChIInChI=1S/C12H10N2O4/c15-11-8-5-1-3-7-4-2-6-13(9(7)8)12(16)10(11)14(17)18/h1,3,5,15H,2,4,6H2
InChIKeyQLMBHOQBBXZBQL-UHFFFAOYSA-N
XLogP1.56
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 54694101) is 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is O=c1c([N+](=O)[O-])c(O)c2cccc3c2n1CCC3.
What is the InChIKey of 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is QLMBHOQBBXZBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-11-8-5-1-3-7-4-2-6-13(9(7)8)12(16)10(11)14(17)18/h1,3,5,15H,2,4,6H2.
What are the key properties of 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 246.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 54694101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).