8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane

C15H16N4O3 — CID 136530368

IUPAC8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane
SMILESO=[N+]([O-])c1cccc2ncnc(N3CCOC4(CCC4)C3)c12
InChIInChI=1S/C15H16N4O3/c20-19(21)12-4-1-3-11-13(12)14(17-10-16-11)18-7-8-22-15(9-18)5-2-6-15/h1,3-4,10H,2,5-9H2
InChIKeyAWUJRNVJCPNGDO-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.30
Rot. Bonds2

About 8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane

8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane (PubChem CID 136530368) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane.

Molecular Properties

Compound Name8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane
PubChem CID136530368
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane
SMILESO=[N+]([O-])c1cccc2ncnc(N3CCOC4(CCC4)C3)c12
InChIInChI=1S/C15H16N4O3/c20-19(21)12-4-1-3-11-13(12)14(17-10-16-11)18-7-8-22-15(9-18)5-2-6-15/h1,3-4,10H,2,5-9H2
InChIKeyAWUJRNVJCPNGDO-UHFFFAOYSA-N
XLogP2.30
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.30
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 8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane?
The IUPAC name of 8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane (CID 136530368) is 8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane.
What is the SMILES notation for 8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane?
The canonical SMILES for 8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane is O=[N+]([O-])c1cccc2ncnc(N3CCOC4(CCC4)C3)c12.
What is the InChIKey of 8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane?
The InChIKey is AWUJRNVJCPNGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-19(21)12-4-1-3-11-13(12)14(17-10-16-11)18-7-8-22-15(9-18)5-2-6-15/h1,3-4,10H,2,5-9H2.
What are the key properties of 8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane?
8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane has a molecular weight of 300.32 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane is sourced from PubChem (CID 136530368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).