2-nitro-2-(2-phenylethyl)propane-1,3-diol

C11H15NO4 — CID 66837691

IUPAC2-nitro-2-(2-phenylethyl)propane-1,3-diol
SMILESO=[N+]([O-])C(CO)(CO)CCc1ccccc1
InChIInChI=1S/C11H15NO4/c13-8-11(9-14,12(15)16)7-6-10-4-2-1-3-5-10/h1-5,13-14H,6-9H2
InChIKeyFIATUXCUOJLIJT-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.62
Rot. Bonds6

About 2-nitro-2-(2-phenylethyl)propane-1,3-diol

2-nitro-2-(2-phenylethyl)propane-1,3-diol (PubChem CID 66837691) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-nitro-2-(2-phenylethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-nitro-2-(2-phenylethyl)propane-1,3-diol
PubChem CID66837691
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-nitro-2-(2-phenylethyl)propane-1,3-diol
SMILESO=[N+]([O-])C(CO)(CO)CCc1ccccc1
InChIInChI=1S/C11H15NO4/c13-8-11(9-14,12(15)16)7-6-10-4-2-1-3-5-10/h1-5,13-14H,6-9H2
InChIKeyFIATUXCUOJLIJT-UHFFFAOYSA-N
XLogP0.62
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 161424002
2-(hydroxymethyl)-2-nitropropane-1,3-diol;phenylphosphane
CID 174603848
2-(2-phenylethyl)propane-1,2,3-triol
CID 67654093
2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174434455
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
CID 166448616
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
nitrobenzene;phenylmethanol
CID 160558550
N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide
CID 138964694
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365

Frequently Asked Questions

What is the IUPAC name of 2-nitro-2-(2-phenylethyl)propane-1,3-diol?
The IUPAC name of 2-nitro-2-(2-phenylethyl)propane-1,3-diol (CID 66837691) is 2-nitro-2-(2-phenylethyl)propane-1,3-diol.
What is the SMILES notation for 2-nitro-2-(2-phenylethyl)propane-1,3-diol?
The canonical SMILES for 2-nitro-2-(2-phenylethyl)propane-1,3-diol is O=[N+]([O-])C(CO)(CO)CCc1ccccc1.
What is the InChIKey of 2-nitro-2-(2-phenylethyl)propane-1,3-diol?
The InChIKey is FIATUXCUOJLIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c13-8-11(9-14,12(15)16)7-6-10-4-2-1-3-5-10/h1-5,13-14H,6-9H2.
What are the key properties of 2-nitro-2-(2-phenylethyl)propane-1,3-diol?
2-nitro-2-(2-phenylethyl)propane-1,3-diol has a molecular weight of 225.24 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-(2-phenylethyl)propane-1,3-diol is sourced from PubChem (CID 66837691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).