(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene

C18H22NO5P — CID 10361332

IUPAC(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H22NO5P/c1-3-23-25(22,24-4-2)18(16-13-9-6-10-14-16)17(19(20)21)15-11-7-5-8-12-15/h5-14,17-18H,3-4H2,1-2H3
InChIKeyNXQSZRPRYHLQHJ-UHFFFAOYSA-N
MW363.35 g/mol
LogP5.01
Rot. Bonds9

About (2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene

(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene (PubChem CID 10361332) has the molecular formula C18H22NO5P and a molecular weight of 363.35 g/mol. Its IUPAC name is (2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene.

Molecular Properties

Compound Name(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene
PubChem CID10361332
Molecular FormulaC18H22NO5P
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H22NO5P/c1-3-23-25(22,24-4-2)18(16-13-9-6-10-14-16)17(19(20)21)15-11-7-5-8-12-15/h5-14,17-18H,3-4H2,1-2H3
InChIKeyNXQSZRPRYHLQHJ-UHFFFAOYSA-N
XLogP5.01
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.35
LogP ≤ 55.01
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

(1-diethoxyphosphoryl-2-nitropropyl)benzene
CID 10017727
[(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
(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
CID 95091752
[(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
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate
CID 101497480
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003

Frequently Asked Questions

What is the IUPAC name of (2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene?
The IUPAC name of (2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene (CID 10361332) is (2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene.
What is the SMILES notation for (2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene?
The canonical SMILES for (2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene is CCOP(=O)(OCC)C(c1ccccc1)C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene?
The InChIKey is NXQSZRPRYHLQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO5P/c1-3-23-25(22,24-4-2)18(16-13-9-6-10-14-16)17(19(20)21)15-11-7-5-8-12-15/h5-14,17-18H,3-4H2,1-2H3.
What are the key properties of (2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene?
(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene has a molecular weight of 363.35 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene is sourced from PubChem (CID 10361332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).