2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide

C14H20NO6P — CID 68570860

IUPAC2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCCC1CCOP(=O)(Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C14H20NO6P/c1-2-3-4-5-13-10-11-19-22(18,20-13)21-14-8-6-12(7-9-14)15(16)17/h6-9,13H,2-5,10-11H2,1H3
InChIKeyKJNSEFQJLYEOJN-UHFFFAOYSA-N
MW329.29 g/mol
LogP4.47
Rot. Bonds7

About 2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide

2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 68570860) has the molecular formula C14H20NO6P and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID68570860
Molecular FormulaC14H20NO6P
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Name2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCCC1CCOP(=O)(Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C14H20NO6P/c1-2-3-4-5-13-10-11-19-22(18,20-13)21-14-8-6-12(7-9-14)15(16)17/h6-9,13H,2-5,10-11H2,1H3
InChIKeyKJNSEFQJLYEOJN-UHFFFAOYSA-N
XLogP4.47
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 68570860) is 2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide is CCCCCC1CCOP(=O)(Oc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is KJNSEFQJLYEOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO6P/c1-2-3-4-5-13-10-11-19-22(18,20-13)21-14-8-6-12(7-9-14)15(16)17/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of 2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 329.29 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-4-pentyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 68570860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).