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

C11H15NO6 — CID 63929267

IUPAC1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
SMILESCOCC(O)COc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15NO6/c1-17-6-9(14)7-18-11-3-2-8(5-13)4-10(11)12(15)16/h2-4,9,13-14H,5-7H2,1H3
InChIKeyYONRGHVIQZQONG-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.47
Rot. Bonds7

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

1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol (PubChem CID 63929267) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
PubChem CID63929267
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
SMILESCOCC(O)COc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15NO6/c1-17-6-9(14)7-18-11-3-2-8(5-13)4-10(11)12(15)16/h2-4,9,13-14H,5-7H2,1H3
InChIKeyYONRGHVIQZQONG-UHFFFAOYSA-N
XLogP0.47
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 63930219
[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
CID 103034156
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid
CID 58163388
2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
CID 43319790
[4-[(3-methoxyphenyl)methoxy]-3-nitrophenyl]methanol
CID 28963761
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109
[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol
CID 43137779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol (CID 63929267) is 1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol is COCC(O)COc1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol?
The InChIKey is YONRGHVIQZQONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c1-17-6-9(14)7-18-11-3-2-8(5-13)4-10(11)12(15)16/h2-4,9,13-14H,5-7H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol?
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol has a molecular weight of 257.24 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 63929267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).