2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol

C13H19NO5 — CID 91158268

IUPAC2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol
SMILESCC(C)(C(O)CCO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19NO5/c1-13(2,11(16)7-8-15)12(17)9-3-5-10(6-4-9)14(18)19/h3-6,11-12,15-17H,7-8H2,1-2H3
InChIKeySHAHDTLPRAWUMW-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.40
Rot. Bonds6

About 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol

2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol (PubChem CID 91158268) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol
PubChem CID91158268
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol
SMILESCC(C)(C(O)CCO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19NO5/c1-13(2,11(16)7-8-15)12(17)9-3-5-10(6-4-9)14(18)19/h3-6,11-12,15-17H,7-8H2,1-2H3
InChIKeySHAHDTLPRAWUMW-UHFFFAOYSA-N
XLogP1.40
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal
CID 129365130
12-(4-nitrophenyl)tridecan-1-ol
CID 173362113
bis(4-nitrophenyl)methanol
CID 12768612
2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol
CID 107850371
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol
CID 169208839
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol
CID 11277878
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol?
The IUPAC name of 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol (CID 91158268) is 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol.
What is the SMILES notation for 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol?
The canonical SMILES for 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol is CC(C)(C(O)CCO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol?
The InChIKey is SHAHDTLPRAWUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(2,11(16)7-8-15)12(17)9-3-5-10(6-4-9)14(18)19/h3-6,11-12,15-17H,7-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol?
2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol has a molecular weight of 269.30 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol is sourced from PubChem (CID 91158268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).