[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene

C12H18NO5P — CID 7031986

IUPAC[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
SMILESCCOP(=O)(OCC)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H18NO5P/c1-3-17-19(16,18-4-2)12(10-13(14)15)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m0/s1
InChIKeyIVURFUDNUSBKNB-LBPRGKRZSA-N
MW287.25 g/mol
LogP3.27
Rot. Bonds8

About [(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene

[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene (PubChem CID 7031986) has the molecular formula C12H18NO5P and a molecular weight of 287.25 g/mol. Its IUPAC name is [(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene.

Molecular Properties

Compound Name[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
PubChem CID7031986
Molecular FormulaC12H18NO5P
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
SMILESCCOP(=O)(OCC)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H18NO5P/c1-3-17-19(16,18-4-2)12(10-13(14)15)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m0/s1
InChIKeyIVURFUDNUSBKNB-LBPRGKRZSA-N
XLogP3.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 53.27
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
[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025910
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
(1-diethoxyphosphoryl-2-nitropropyl)benzene
CID 10017727
(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene
CID 10361332
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
[(1R)-1-diethoxyphosphorylheptyl]benzene
CID 166637247
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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene?
The IUPAC name of [(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene (CID 7031986) is [(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene.
What is the SMILES notation for [(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene?
The canonical SMILES for [(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene is CCOP(=O)(OCC)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene?
The InChIKey is IVURFUDNUSBKNB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18NO5P/c1-3-17-19(16,18-4-2)12(10-13(14)15)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m0/s1.
What are the key properties of [(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene?
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene has a molecular weight of 287.25 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene is sourced from PubChem (CID 7031986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).