1-diethoxyphosphoryl-3-nitrobenzene

C10H14NO5P — CID 11737034

IUPAC1-diethoxyphosphoryl-3-nitrobenzene
SMILESCCOP(=O)(OCC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H14NO5P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKeyXULZFYBFQWRFDJ-UHFFFAOYSA-N
MW259.20 g/mol
LogP2.49
Rot. Bonds6

About 1-diethoxyphosphoryl-3-nitrobenzene

1-diethoxyphosphoryl-3-nitrobenzene (PubChem CID 11737034) has the molecular formula C10H14NO5P and a molecular weight of 259.20 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3-nitrobenzene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3-nitrobenzene
PubChem CID11737034
Molecular FormulaC10H14NO5P
Molecular Weight259.20 g/mol
Exact Mass259.06
IUPAC Name1-diethoxyphosphoryl-3-nitrobenzene
SMILESCCOP(=O)(OCC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H14NO5P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKeyXULZFYBFQWRFDJ-UHFFFAOYSA-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'}

Analyze 1-diethoxyphosphoryl-3-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (3-nitrophenyl) phosphate
CID 521179
N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine
CID 551953
N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide
CID 86589710
2-diethoxyphosphoryl-1-methyl-4-nitrobenzene
CID 166610076
1-diethoxyphosphoryl-3-iodobenzene
CID 18374549
3-diethoxyphosphorylbenzaldehyde
CID 10800178
1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
CID 91711165
1-diethoxyphosphoryl-3-(difluoromethyl)benzene
CID 166609915
2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium
CID 118583166
1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene
CID 141020327
N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide
CID 54441476
1-bromo-2-diethoxyphosphoryl-3-nitrobenzene
CID 166610014

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3-nitrobenzene?
The IUPAC name of 1-diethoxyphosphoryl-3-nitrobenzene (CID 11737034) is 1-diethoxyphosphoryl-3-nitrobenzene.
What is the SMILES notation for 1-diethoxyphosphoryl-3-nitrobenzene?
The canonical SMILES for 1-diethoxyphosphoryl-3-nitrobenzene is CCOP(=O)(OCC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-diethoxyphosphoryl-3-nitrobenzene?
The InChIKey is XULZFYBFQWRFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-3-nitrobenzene?
1-diethoxyphosphoryl-3-nitrobenzene 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 1-diethoxyphosphoryl-3-nitrobenzene is sourced from PubChem (CID 11737034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).