4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium

C15H14ClNO6P+ — CID 173041106

IUPAC4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium
SMILESO=[N+]([O-])c1ccc(O[P+]2(O)OCCC(c3cccc(Cl)c3)O2)cc1
InChIInChI=1S/C15H14ClNO6P/c16-12-3-1-2-11(10-12)15-8-9-21-24(20,23-15)22-14-6-4-13(5-7-14)17(18)19/h1-7,10,15,20H,8-9H2/q+1
InChIKeyHCFURGRDQVCZRG-UHFFFAOYSA-N
MW370.71 g/mol
LogP4.48
Rot. Bonds4

About 4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium

4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium (PubChem CID 173041106) has the molecular formula C15H14ClNO6P+ and a molecular weight of 370.71 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium
PubChem CID173041106
Molecular FormulaC15H14ClNO6P+
Molecular Weight370.71 g/mol
Exact Mass370.02
IUPAC Name4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium
SMILESO=[N+]([O-])c1ccc(O[P+]2(O)OCCC(c3cccc(Cl)c3)O2)cc1
InChIInChI=1S/C15H14ClNO6P/c16-12-3-1-2-11(10-12)15-8-9-21-24(20,23-15)22-14-6-4-13(5-7-14)17(18)19/h1-7,10,15,20H,8-9H2/q+1
InChIKeyHCFURGRDQVCZRG-UHFFFAOYSA-N
XLogP4.48
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.71
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium?
The IUPAC name of 4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium (CID 173041106) is 4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium.
What is the SMILES notation for 4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium?
The canonical SMILES for 4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium is O=[N+]([O-])c1ccc(O[P+]2(O)OCCC(c3cccc(Cl)c3)O2)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium?
The InChIKey is HCFURGRDQVCZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO6P/c16-12-3-1-2-11(10-12)15-8-9-21-24(20,23-15)22-14-6-4-13(5-7-14)17(18)19/h1-7,10,15,20H,8-9H2/q+1.
What are the key properties of 4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium?
4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium has a molecular weight of 370.71 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-hydroxy-2-(4-nitrophenoxy)-1,3,2-dioxaphosphinan-2-ium is sourced from PubChem (CID 173041106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).