2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol

C11H15NO4 — CID 14941347

IUPAC2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
SMILESCC(C)(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15NO4/c1-11(2,7-13)10(14)8-3-5-9(6-4-8)12(15)16/h3-6,10,13-14H,7H2,1-2H3
InChIKeyPOEKGFINPVXKMR-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.65
Rot. Bonds4

About 2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol

2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 14941347) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID14941347
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
SMILESCC(C)(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15NO4/c1-11(2,7-13)10(14)8-3-5-9(6-4-8)12(15)16/h3-6,10,13-14H,7H2,1-2H3
InChIKeyPOEKGFINPVXKMR-UHFFFAOYSA-N
XLogP1.65
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.65
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

2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol
CID 91158268
(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal
CID 129365130
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
bis(4-nitrophenyl)methanol
CID 12768612
2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol
CID 107850371
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one
CID 144859110

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of 2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol (CID 14941347) is 2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for 2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for 2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol is CC(C)(CO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is POEKGFINPVXKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(2,7-13)10(14)8-3-5-9(6-4-8)12(15)16/h3-6,10,13-14H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol?
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 225.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 14941347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).