1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene

C12H18NO5P — CID 91711165

IUPAC1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
SMILESCCCCP(=O)(OCC)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18NO5P/c1-3-5-9-19(16,17-4-2)18-12-8-6-7-11(10-12)13(14)15/h6-8,10H,3-5,9H2,1-2H3
InChIKeyVQCBBGGFSYLPRJ-UHFFFAOYSA-N
MW287.25 g/mol
LogP4.00
Rot. Bonds8

About 1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene

1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene (PubChem CID 91711165) has the molecular formula C12H18NO5P and a molecular weight of 287.25 g/mol. Its IUPAC name is 1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene.

Molecular Properties

Compound Name1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
PubChem CID91711165
Molecular FormulaC12H18NO5P
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
SMILESCCCCP(=O)(OCC)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18NO5P/c1-3-5-9-19(16,17-4-2)18-12-8-6-7-11(10-12)13(14)15/h6-8,10H,3-5,9H2,1-2H3
InChIKeyVQCBBGGFSYLPRJ-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
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

diethyl (3-nitrophenyl) phosphate
CID 521179
1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
CID 91739019
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
1-nitro-3-octoxybenzene
CID 3442932
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
CID 91736556
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
CID 24806191
1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
CID 132525939
1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene
CID 91090607
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
CID 162317820
CID 162317820

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene?
The IUPAC name of 1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene (CID 91711165) is 1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene.
What is the SMILES notation for 1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene?
The canonical SMILES for 1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene is CCCCP(=O)(OCC)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene?
The InChIKey is VQCBBGGFSYLPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO5P/c1-3-5-9-19(16,17-4-2)18-12-8-6-7-11(10-12)13(14)15/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene?
1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene has a molecular weight of 287.25 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene is sourced from PubChem (CID 91711165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).