1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol

C13H19NO7 — CID 106991054

IUPAC1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)COc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C13H19NO7/c1-19-4-5-20-8-12(16)9-21-13-3-2-11(14(17)18)6-10(13)7-15/h2-3,6,12,15-16H,4-5,7-9H2,1H3
InChIKeyZMGRUXWZEUNNBT-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.49
Rot. Bonds10

About 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol

1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol (PubChem CID 106991054) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol
PubChem CID106991054
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)COc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C13H19NO7/c1-19-4-5-20-8-12(16)9-21-13-3-2-11(14(17)18)6-10(13)7-15/h2-3,6,12,15-16H,4-5,7-9H2,1H3
InChIKeyZMGRUXWZEUNNBT-UHFFFAOYSA-N
XLogP0.49
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol
CID 113235690
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61488109
[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
CID 61484381
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991076
4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 79356216
1-[2-chloro-4-(hydroxymethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991077

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol?
The IUPAC name of 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol (CID 106991054) is 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol?
The canonical SMILES for 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol is COCCOCC(O)COc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol?
The InChIKey is ZMGRUXWZEUNNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7/c1-19-4-5-20-8-12(16)9-21-13-3-2-11(14(17)18)6-10(13)7-15/h2-3,6,12,15-16H,4-5,7-9H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol?
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol has a molecular weight of 301.30 g/mol, XLogP of 0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol is sourced from PubChem (CID 106991054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).