2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one

C15H15NO6 — CID 901645

IUPAC2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one
SMILESC[C@@H]([C@@H](O)c1cc(=O)c(OCc2ccccc2)co1)[N+](=O)[O-]
InChIInChI=1S/C15H15NO6/c1-10(16(19)20)15(18)13-7-12(17)14(9-22-13)21-8-11-5-3-2-4-6-11/h2-7,9-10,15,18H,8H2,1H3/t10-,15+/m0/s1
InChIKeyZBINPMGAVPHASE-ZUZCIYMTSA-N
MW305.29 g/mol
LogP1.92
Rot. Bonds6

About 2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one

2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one (PubChem CID 901645) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one
PubChem CID901645
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one
SMILESC[C@@H]([C@@H](O)c1cc(=O)c(OCc2ccccc2)co1)[N+](=O)[O-]
InChIInChI=1S/C15H15NO6/c1-10(16(19)20)15(18)13-7-12(17)14(9-22-13)21-8-11-5-3-2-4-6-11/h2-7,9-10,15,18H,8H2,1H3/t10-,15+/m0/s1
InChIKeyZBINPMGAVPHASE-ZUZCIYMTSA-N
XLogP1.92
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.92
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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Related Compounds

2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one
CID 160655836
2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one
CID 42226882
4-oxo-5-phenylmethoxy-N-(3,4,5-trimethoxyphenyl)pyran-2-carboxamide
CID 42227009
N-(2-fluorophenyl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 45494955
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
5-[(4-fluorophenyl)methoxy]-4-oxo-N-[(1S)-1-phenylethyl]pyran-2-carboxamide
CID 42227199
N-(2-carbamoylphenyl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 42227017
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
CID 15313691
N-[(3-chlorophenyl)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 45490762
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
[5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate
CID 87670324

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one?
The IUPAC name of 2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one (CID 901645) is 2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one.
What is the SMILES notation for 2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one?
The canonical SMILES for 2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one is C[C@@H]([C@@H](O)c1cc(=O)c(OCc2ccccc2)co1)[N+](=O)[O-].
What is the InChIKey of 2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one?
The InChIKey is ZBINPMGAVPHASE-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H15NO6/c1-10(16(19)20)15(18)13-7-12(17)14(9-22-13)21-8-11-5-3-2-4-6-11/h2-7,9-10,15,18H,8H2,1H3/t10-,15+/m0/s1.
What are the key properties of 2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one?
2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one has a molecular weight of 305.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one is sourced from PubChem (CID 901645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).