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

C17H19NO6 — CID 113235690

IUPAC1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)COCc2ccccc2)c(CO)c1
InChIInChI=1S/C17H19NO6/c19-9-14-8-15(18(21)22)6-7-17(14)24-12-16(20)11-23-10-13-4-2-1-3-5-13/h1-8,16,19-20H,9-12H2
InChIKeyBXDNWACVFZSFMB-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.04
Rot. Bonds9

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

1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol (PubChem CID 113235690) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol
PubChem CID113235690
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)COCc2ccccc2)c(CO)c1
InChIInChI=1S/C17H19NO6/c19-9-14-8-15(18(21)22)6-7-17(14)24-12-16(20)11-23-10-13-4-2-1-3-5-13/h1-8,16,19-20H,9-12H2
InChIKeyBXDNWACVFZSFMB-UHFFFAOYSA-N
XLogP2.04
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.04
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-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991054
(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
CID 11738205
1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
CID 109415788
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472956
3-[(3-nitrophenyl)methoxy]propane-1,2-diol
CID 56629531
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
CID 61029024
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol (CID 113235690) is 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol is O=[N+]([O-])c1ccc(OCC(O)COCc2ccccc2)c(CO)c1.
What is the InChIKey of 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol?
The InChIKey is BXDNWACVFZSFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c19-9-14-8-15(18(21)22)6-7-17(14)24-12-16(20)11-23-10-13-4-2-1-3-5-13/h1-8,16,19-20H,9-12H2.
What are the key properties of 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol?
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol has a molecular weight of 333.34 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 113235690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).