1,3-dinitroquinolizin-4-one

C9H5N3O5 — CID 11333794

IUPAC1,3-dinitroquinolizin-4-one
SMILESO=c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccn12
InChIInChI=1S/C9H5N3O5/c13-9-8(12(16)17)5-7(11(14)15)6-3-1-2-4-10(6)9/h1-5H
InChIKeyJMZCYWXOUUJSAZ-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.12
Rot. Bonds2

About 1,3-dinitroquinolizin-4-one

1,3-dinitroquinolizin-4-one (PubChem CID 11333794) has the molecular formula C9H5N3O5 and a molecular weight of 235.16 g/mol. Its IUPAC name is 1,3-dinitroquinolizin-4-one.

Molecular Properties

Compound Name1,3-dinitroquinolizin-4-one
PubChem CID11333794
Molecular FormulaC9H5N3O5
Molecular Weight235.16 g/mol
Exact Mass235.02
IUPAC Name1,3-dinitroquinolizin-4-one
SMILESO=c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccn12
InChIInChI=1S/C9H5N3O5/c13-9-8(12(16)17)5-7(11(14)15)6-3-1-2-4-10(6)9/h1-5H
InChIKeyJMZCYWXOUUJSAZ-UHFFFAOYSA-N
XLogP1.12
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3-dinitroquinolizin-4-one?
The IUPAC name of 1,3-dinitroquinolizin-4-one (CID 11333794) is 1,3-dinitroquinolizin-4-one.
What is the SMILES notation for 1,3-dinitroquinolizin-4-one?
The canonical SMILES for 1,3-dinitroquinolizin-4-one is O=c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccn12.
What is the InChIKey of 1,3-dinitroquinolizin-4-one?
The InChIKey is JMZCYWXOUUJSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O5/c13-9-8(12(16)17)5-7(11(14)15)6-3-1-2-4-10(6)9/h1-5H.
What are the key properties of 1,3-dinitroquinolizin-4-one?
1,3-dinitroquinolizin-4-one has a molecular weight of 235.16 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitroquinolizin-4-one is sourced from PubChem (CID 11333794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).