phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

C9H9N2O6P — CID 142066929

IUPACphosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESO=C(OP)C1CCc2c([N+](=O)[O-])cc(O)c(=O)n21
InChIInChI=1S/C9H9N2O6P/c12-7-3-6(11(15)16)4-1-2-5(9(14)17-18)10(4)8(7)13/h3,5,12H,1-2,18H2
InChIKeyVTHNFENAHVTFAI-UHFFFAOYSA-N
MW272.15 g/mol
LogP0.28
Rot. Bonds2

About phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (PubChem CID 142066929) has the molecular formula C9H9N2O6P and a molecular weight of 272.15 g/mol. Its IUPAC name is phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namephosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
PubChem CID142066929
Molecular FormulaC9H9N2O6P
Molecular Weight272.15 g/mol
Exact Mass272.02
IUPAC Namephosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESO=C(OP)C1CCc2c([N+](=O)[O-])cc(O)c(=O)n21
InChIInChI=1S/C9H9N2O6P/c12-7-3-6(11(15)16)4-1-2-5(9(14)17-18)10(4)8(7)13/h3,5,12H,1-2,18H2
InChIKeyVTHNFENAHVTFAI-UHFFFAOYSA-N
XLogP0.28
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The IUPAC name of phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (CID 142066929) is phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The canonical SMILES for phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is O=C(OP)C1CCc2c([N+](=O)[O-])cc(O)c(=O)n21.
What is the InChIKey of phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The InChIKey is VTHNFENAHVTFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2O6P/c12-7-3-6(11(15)16)4-1-2-5(9(14)17-18)10(4)8(7)13/h3,5,12H,1-2,18H2.
What are the key properties of phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate has a molecular weight of 272.15 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyl 6-hydroxy-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 142066929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).