1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol

C14H22NO6P — CID 15685120

IUPAC1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol
SMILESCC(C)OP(=O)(OC(C)C)C(O)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H22NO6P/c1-11(2)20-22(19,21-12(3)4)14(16,10-15(17)18)13-8-6-5-7-9-13/h5-9,11-12,16H,10H2,1-4H3
InChIKeyYYUTXFKSOQJNAM-UHFFFAOYSA-N
MW331.31 g/mol
LogP3.15
Rot. Bonds8

About 1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol

1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol (PubChem CID 15685120) has the molecular formula C14H22NO6P and a molecular weight of 331.31 g/mol. Its IUPAC name is 1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol.

Molecular Properties

Compound Name1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol
PubChem CID15685120
Molecular FormulaC14H22NO6P
Molecular Weight331.31 g/mol
Exact Mass331.12
IUPAC Name1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol
SMILESCC(C)OP(=O)(OC(C)C)C(O)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H22NO6P/c1-11(2)20-22(19,21-12(3)4)14(16,10-15(17)18)13-8-6-5-7-9-13/h5-9,11-12,16H,10H2,1-4H3
InChIKeyYYUTXFKSOQJNAM-UHFFFAOYSA-N
XLogP3.15
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 53.15
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 1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol?
The IUPAC name of 1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol (CID 15685120) is 1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol.
What is the SMILES notation for 1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol?
The canonical SMILES for 1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol is CC(C)OP(=O)(OC(C)C)C(O)(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol?
The InChIKey is YYUTXFKSOQJNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO6P/c1-11(2)20-22(19,21-12(3)4)14(16,10-15(17)18)13-8-6-5-7-9-13/h5-9,11-12,16H,10H2,1-4H3.
What are the key properties of 1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol?
1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol has a molecular weight of 331.31 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol is sourced from PubChem (CID 15685120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).