1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene

C13H20NO5P — CID 91735345

IUPAC1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
SMILESCCCCP(=O)(OCCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20NO5P/c1-3-5-11-20(17,18-10-4-2)19-13-8-6-12(7-9-13)14(15)16/h6-9H,3-5,10-11H2,1-2H3
InChIKeyYVGATVSLHUZWKO-UHFFFAOYSA-N
MW301.28 g/mol
LogP4.39
Rot. Bonds9

About 1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene

1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene (PubChem CID 91735345) has the molecular formula C13H20NO5P and a molecular weight of 301.28 g/mol. Its IUPAC name is 1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene.

Molecular Properties

Compound Name1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
PubChem CID91735345
Molecular FormulaC13H20NO5P
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
SMILESCCCCP(=O)(OCCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20NO5P/c1-3-5-11-20(17,18-10-4-2)19-13-8-6-12(7-9-13)14(15)16/h6-9H,3-5,10-11H2,1-2H3
InChIKeyYVGATVSLHUZWKO-UHFFFAOYSA-N
XLogP4.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 54.39
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-[ethyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 23274934
1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene
CID 71580000
didecyl (4-nitrophenyl) phosphate
CID 71347067
1-[ethyl(2-fluoroethoxy)phosphoryl]oxy-4-nitrobenzene
CID 71579906
1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene
CID 6424738
1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
CID 91711165
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365
N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine
CID 24887656
1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
CID 24806191
1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
CID 91744206
1-nitro-4-octadecoxybenzene
CID 4258205
methyl (4-nitrophenyl) 3-nonoxypropyl phosphate
CID 130187496

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene?
The IUPAC name of 1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene (CID 91735345) is 1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene.
What is the SMILES notation for 1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene?
The canonical SMILES for 1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene is CCCCP(=O)(OCCC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene?
The InChIKey is YVGATVSLHUZWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO5P/c1-3-5-11-20(17,18-10-4-2)19-13-8-6-12(7-9-13)14(15)16/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene?
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene has a molecular weight of 301.28 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene is sourced from PubChem (CID 91735345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).