[1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid

C12H20NO6PSi — CID 174390406

IUPAC[1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid
SMILESC[Si](C)(C)CCC(O)(c1cccc([N+](=O)[O-])c1)P(=O)(O)O
InChIInChI=1S/C12H20NO6PSi/c1-21(2,3)8-7-12(14,20(17,18)19)10-5-4-6-11(9-10)13(15)16/h4-6,9,14H,7-8H2,1-3H3,(H2,17,18,19)
InChIKeyQJZJOMPKVNGGAP-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.65
Rot. Bonds6

About [1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid

[1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid (PubChem CID 174390406) has the molecular formula C12H20NO6PSi and a molecular weight of 333.35 g/mol. Its IUPAC name is [1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid
PubChem CID174390406
Molecular FormulaC12H20NO6PSi
Molecular Weight333.35 g/mol
Exact Mass333.08
IUPAC Name[1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid
SMILESC[Si](C)(C)CCC(O)(c1cccc([N+](=O)[O-])c1)P(=O)(O)O
InChIInChI=1S/C12H20NO6PSi/c1-21(2,3)8-7-12(14,20(17,18)19)10-5-4-6-11(9-10)13(15)16/h4-6,9,14H,7-8H2,1-3H3,(H2,17,18,19)
InChIKeyQJZJOMPKVNGGAP-UHFFFAOYSA-N
XLogP2.65
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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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Related Compounds

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CID 2936242
3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
CID 67256733
1,1-bis(3-nitrophenyl)butane-1,4-diol
CID 87319607
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350
1-nitro-3-(trichloromethyl)benzene
CID 2777269
2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate
CID 59286407
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
CID 111444852
1-(3-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373825
2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511686

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid (CID 174390406) is [1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid is C[Si](C)(C)CCC(O)(c1cccc([N+](=O)[O-])c1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid?
The InChIKey is QJZJOMPKVNGGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO6PSi/c1-21(2,3)8-7-12(14,20(17,18)19)10-5-4-6-11(9-10)13(15)16/h4-6,9,14H,7-8H2,1-3H3,(H2,17,18,19).
What are the key properties of [1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid?
[1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid has a molecular weight of 333.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(3-nitrophenyl)-3-trimethylsilylpropyl]phosphonic acid is sourced from PubChem (CID 174390406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).