2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile

C11H14NO5P — CID 102306314

IUPAC2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(O)(C#N)P(=O)(OC)OC)cc1
InChIInChI=1S/C11H14NO5P/c1-15-10-6-4-9(5-7-10)11(13,8-12)18(14,16-2)17-3/h4-7,13H,1-3H3
InChIKeyNBZBAPAUNRWAFP-UHFFFAOYSA-N
MW271.21 g/mol
LogP1.85
Rot. Bonds5

About 2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile

2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile (PubChem CID 102306314) has the molecular formula C11H14NO5P and a molecular weight of 271.21 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile
PubChem CID102306314
Molecular FormulaC11H14NO5P
Molecular Weight271.21 g/mol
Exact Mass271.06
IUPAC Name2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(O)(C#N)P(=O)(OC)OC)cc1
InChIInChI=1S/C11H14NO5P/c1-15-10-6-4-9(5-7-10)11(13,8-12)18(14,16-2)17-3/h4-7,13H,1-3H3
InChIKeyNBZBAPAUNRWAFP-UHFFFAOYSA-N
XLogP1.85
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(4-methoxyphenyl)propanenitrile
CID 16787695
2-(4-methoxyphenyl)-2-phenylpropanenitrile
CID 175950796
2-(hydroxymethyl)-2-(4-methoxyphenyl)propane-1,3-diol
CID 175668445
1-cyano-N-[1-cyano-1-(4-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 141319599
4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
CID 10017840
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile
CID 100984975
methyl 2-di(propan-2-yloxy)phosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetate
CID 102113865
2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
CID 88797611
CID 102373172
CID 102373172
(2R)-2-(4-methoxyphenyl)-3-methyl-2-phenylbutanenitrile
CID 134956914
(2R)-2,3-bis(4-methoxyphenyl)-2-methylpropanenitrile
CID 129389679

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile (CID 102306314) is 2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(O)(C#N)P(=O)(OC)OC)cc1.
What is the InChIKey of 2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is NBZBAPAUNRWAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO5P/c1-15-10-6-4-9(5-7-10)11(13,8-12)18(14,16-2)17-3/h4-7,13H,1-3H3.
What are the key properties of 2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile?
2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 271.21 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 102306314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).