4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol

C12H17NO5 — CID 79356216

IUPAC4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
SMILESCC(C)(O)CCOc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C12H17NO5/c1-12(2,15)5-6-18-11-4-3-10(13(16)17)7-9(11)8-14/h3-4,7,14-15H,5-6,8H2,1-2H3
InChIKeyJYAFKUNNUZIUTA-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.63
Rot. Bonds6

About 4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol

4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol (PubChem CID 79356216) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
PubChem CID79356216
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
SMILESCC(C)(O)CCOc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C12H17NO5/c1-12(2,15)5-6-18-11-4-3-10(13(16)17)7-9(11)8-14/h3-4,7,14-15H,5-6,8H2,1-2H3
InChIKeyJYAFKUNNUZIUTA-UHFFFAOYSA-N
XLogP1.63
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
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'}

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Related Compounds

[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol
CID 64564855
5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255458
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
CID 61484381
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
CID 61029024
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol?
The IUPAC name of 4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol (CID 79356216) is 4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol is CC(C)(O)CCOc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol?
The InChIKey is JYAFKUNNUZIUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-12(2,15)5-6-18-11-4-3-10(13(16)17)7-9(11)8-14/h3-4,7,14-15H,5-6,8H2,1-2H3.
What are the key properties of 4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol?
4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol has a molecular weight of 255.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 79356216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).