1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene

C12H18NO5P — CID 87339294

IUPAC1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
SMILESCCOP(=O)(OCC)[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18NO5P/c1-4-17-19(16,18-5-2)10(3)11-6-8-12(9-7-11)13(14)15/h6-10H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyNQTPJNKKRMSAEX-JTQLQIEISA-N
MW287.25 g/mol
LogP3.92
Rot. Bonds7

About 1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene

1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene (PubChem CID 87339294) has the molecular formula C12H18NO5P and a molecular weight of 287.25 g/mol. Its IUPAC name is 1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
PubChem CID87339294
Molecular FormulaC12H18NO5P
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
SMILESCCOP(=O)(OCC)[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18NO5P/c1-4-17-19(16,18-5-2)10(3)11-6-8-12(9-7-11)13(14)15/h6-10H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyNQTPJNKKRMSAEX-JTQLQIEISA-N
XLogP3.92
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 53.92
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

[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
CID 11427518
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
CID 23420187
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene?
The IUPAC name of 1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene (CID 87339294) is 1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene?
The canonical SMILES for 1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene is CCOP(=O)(OCC)[C@@H](C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene?
The InChIKey is NQTPJNKKRMSAEX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18NO5P/c1-4-17-19(16,18-5-2)10(3)11-6-8-12(9-7-11)13(14)15/h6-10H,4-5H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene?
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene has a molecular weight of 287.25 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene is sourced from PubChem (CID 87339294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).