3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid

C13H14N4O6 — CID 141312527

IUPAC3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(c1ccc([N+](=O)[O-])nc1)C(=O)O2
InChIInChI=1S/C13H14N4O6/c18-11(19)15-5-3-13(4-6-15)8-16(12(20)23-13)9-1-2-10(14-7-9)17(21)22/h1-2,7H,3-6,8H2,(H,18,19)
InChIKeyCAIVQZLXOQRBME-UHFFFAOYSA-N
MW322.28 g/mol
LogP1.46
Rot. Bonds2

About 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid

3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 141312527) has the molecular formula C13H14N4O6 and a molecular weight of 322.28 g/mol. Its IUPAC name is 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid
PubChem CID141312527
Molecular FormulaC13H14N4O6
Molecular Weight322.28 g/mol
Exact Mass322.09
IUPAC Name3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(c1ccc([N+](=O)[O-])nc1)C(=O)O2
InChIInChI=1S/C13H14N4O6/c18-11(19)15-5-3-13(4-6-15)8-16(12(20)23-13)9-1-2-10(14-7-9)17(21)22/h1-2,7H,3-6,8H2,(H,18,19)
InChIKeyCAIVQZLXOQRBME-UHFFFAOYSA-N
XLogP1.46
TPSA126.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
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 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid (CID 141312527) is 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CN(c1ccc([N+](=O)[O-])nc1)C(=O)O2.
What is the InChIKey of 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is CAIVQZLXOQRBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6/c18-11(19)15-5-3-13(4-6-15)8-16(12(20)23-13)9-1-2-10(14-7-9)17(21)22/h1-2,7H,3-6,8H2,(H,18,19).
What are the key properties of 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid?
3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 322.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 141312527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).