[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene

C10H14NO5P — CID 102025910

IUPAC[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
SMILESCOP(=O)(OC)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H14NO5P/c1-15-17(14,16-2)10(8-11(12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m1/s1
InChIKeyZTMZKDMTKDJXHQ-SNVBAGLBSA-N
MW259.20 g/mol
LogP2.49
Rot. Bonds6

About [(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene

[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene (PubChem CID 102025910) has the molecular formula C10H14NO5P and a molecular weight of 259.20 g/mol. Its IUPAC name is [(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene.

Molecular Properties

Compound Name[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
PubChem CID102025910
Molecular FormulaC10H14NO5P
Molecular Weight259.20 g/mol
Exact Mass259.06
IUPAC Name[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
SMILESCOP(=O)(OC)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H14NO5P/c1-15-17(14,16-2)10(8-11(12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m1/s1
InChIKeyZTMZKDMTKDJXHQ-SNVBAGLBSA-N
XLogP2.49
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[(1R)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025909
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane
CID 134936191
1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
CID 102086867
[(1R)-1-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]benzene
CID 40806317
[(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene
CID 98341770
(2-nitro-1-phenylethyl)benzene
CID 11521460
1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene
CID 10064288
(2-nitro-1-phenylethyl) formate
CID 57260888
tert-butyl-(2-dimethoxyphosphoryl-2-phenylethoxy)-dimethylsilane
CID 15108856
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
tert-butyl-(3-dimethoxyphosphoryl-3-phenylpropoxy)-dimethylsilane
CID 15108858

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene?
The IUPAC name of [(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene (CID 102025910) is [(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene.
What is the SMILES notation for [(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene?
The canonical SMILES for [(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene is COP(=O)(OC)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene?
The InChIKey is ZTMZKDMTKDJXHQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14NO5P/c1-15-17(14,16-2)10(8-11(12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m1/s1.
What are the key properties of [(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene?
[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene has a molecular weight of 259.20 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene is sourced from PubChem (CID 102025910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).