(1-diethoxyphosphoryl-2-nitropropyl)benzene

C13H20NO5P — CID 10017727

IUPAC(1-diethoxyphosphoryl-2-nitropropyl)benzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C13H20NO5P/c1-4-18-20(17,19-5-2)13(11(3)14(15)16)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3
InChIKeyCKUHKXBHJHJUBP-UHFFFAOYSA-N
MW301.28 g/mol
LogP3.66
Rot. Bonds8

About (1-diethoxyphosphoryl-2-nitropropyl)benzene

(1-diethoxyphosphoryl-2-nitropropyl)benzene (PubChem CID 10017727) has the molecular formula C13H20NO5P and a molecular weight of 301.28 g/mol. Its IUPAC name is (1-diethoxyphosphoryl-2-nitropropyl)benzene.

Molecular Properties

Compound Name(1-diethoxyphosphoryl-2-nitropropyl)benzene
PubChem CID10017727
Molecular FormulaC13H20NO5P
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name(1-diethoxyphosphoryl-2-nitropropyl)benzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C13H20NO5P/c1-4-18-20(17,19-5-2)13(11(3)14(15)16)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3
InChIKeyCKUHKXBHJHJUBP-UHFFFAOYSA-N
XLogP3.66
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 53.66
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

(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene
CID 10361332
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
CID 14930742
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
[(R)-diethoxyphosphoryl(diphenylphosphoryl)methyl]benzene
CID 98516755
1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene
CID 42645199
1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide
CID 10249622
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003

Frequently Asked Questions

What is the IUPAC name of (1-diethoxyphosphoryl-2-nitropropyl)benzene?
The IUPAC name of (1-diethoxyphosphoryl-2-nitropropyl)benzene (CID 10017727) is (1-diethoxyphosphoryl-2-nitropropyl)benzene.
What is the SMILES notation for (1-diethoxyphosphoryl-2-nitropropyl)benzene?
The canonical SMILES for (1-diethoxyphosphoryl-2-nitropropyl)benzene is CCOP(=O)(OCC)C(c1ccccc1)C(C)[N+](=O)[O-].
What is the InChIKey of (1-diethoxyphosphoryl-2-nitropropyl)benzene?
The InChIKey is CKUHKXBHJHJUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO5P/c1-4-18-20(17,19-5-2)13(11(3)14(15)16)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3.
What are the key properties of (1-diethoxyphosphoryl-2-nitropropyl)benzene?
(1-diethoxyphosphoryl-2-nitropropyl)benzene has a molecular weight of 301.28 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryl-2-nitropropyl)benzene is sourced from PubChem (CID 10017727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).