(S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol

C9H12NO6P — CID 13214053

IUPAC(S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol
SMILESCOP(=O)(OC)[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12NO6P/c1-15-17(14,16-2)9(11)7-5-3-4-6-8(7)10(12)13/h3-6,9,11H,1-2H3/t9-/m0/s1
InChIKeyDWXPGNKJVLIZHP-VIFPVBQESA-N
MW261.17 g/mol
LogP2.07
Rot. Bonds5

About (S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol

(S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol (PubChem CID 13214053) has the molecular formula C9H12NO6P and a molecular weight of 261.17 g/mol. Its IUPAC name is (S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol.

Molecular Properties

Compound Name(S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol
PubChem CID13214053
Molecular FormulaC9H12NO6P
Molecular Weight261.17 g/mol
Exact Mass261.04
IUPAC Name(S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol
SMILESCOP(=O)(OC)[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12NO6P/c1-15-17(14,16-2)9(11)7-5-3-4-6-8(7)10(12)13/h3-6,9,11H,1-2H3/t9-/m0/s1
InChIKeyDWXPGNKJVLIZHP-VIFPVBQESA-N
XLogP2.07
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 52.07
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 (S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol?
The IUPAC name of (S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol (CID 13214053) is (S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol.
What is the SMILES notation for (S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol?
The canonical SMILES for (S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol is COP(=O)(OC)[C@H](O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol?
The InChIKey is DWXPGNKJVLIZHP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12NO6P/c1-15-17(14,16-2)9(11)7-5-3-4-6-8(7)10(12)13/h3-6,9,11H,1-2H3/t9-/m0/s1.
What are the key properties of (S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol?
(S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol has a molecular weight of 261.17 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-dimethoxyphosphoryl-(2-nitrophenyl)methanol is sourced from PubChem (CID 13214053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).