3-[(3-nitrophenyl)methoxy]propane-1,2-diol

C10H13NO5 — CID 56629531

IUPAC3-[(3-nitrophenyl)methoxy]propane-1,2-diol
SMILESO=[N+]([O-])c1cccc(COCC(O)CO)c1
InChIInChI=1S/C10H13NO5/c12-5-10(13)7-16-6-8-2-1-3-9(4-8)11(14)15/h1-4,10,12-13H,5-7H2
InChIKeyMWLXKWYTXJLQOU-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.46
Rot. Bonds6

About 3-[(3-nitrophenyl)methoxy]propane-1,2-diol

3-[(3-nitrophenyl)methoxy]propane-1,2-diol (PubChem CID 56629531) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methoxy]propane-1,2-diol
PubChem CID56629531
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name3-[(3-nitrophenyl)methoxy]propane-1,2-diol
SMILESO=[N+]([O-])c1cccc(COCC(O)CO)c1
InChIInChI=1S/C10H13NO5/c12-5-10(13)7-16-6-8-2-1-3-9(4-8)11(14)15/h1-4,10,12-13H,5-7H2
InChIKeyMWLXKWYTXJLQOU-UHFFFAOYSA-N
XLogP0.46
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.46
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

(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol
CID 139486922
N-methyl-1-[(3-nitrophenyl)methoxy]methanamine
CID 175338015
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol
CID 113235690
CID 172760983
CID 172760983
3-(3-nitrophenyl)-2-sulfanylpropan-1-ol
CID 175196457
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
CID 157363920
CID 157363920
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886
3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 62341856
N-[(3-nitrophenyl)methoxy]propan-1-amine
CID 176640003

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methoxy]propane-1,2-diol?
The IUPAC name of 3-[(3-nitrophenyl)methoxy]propane-1,2-diol (CID 56629531) is 3-[(3-nitrophenyl)methoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(3-nitrophenyl)methoxy]propane-1,2-diol?
The canonical SMILES for 3-[(3-nitrophenyl)methoxy]propane-1,2-diol is O=[N+]([O-])c1cccc(COCC(O)CO)c1.
What is the InChIKey of 3-[(3-nitrophenyl)methoxy]propane-1,2-diol?
The InChIKey is MWLXKWYTXJLQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c12-5-10(13)7-16-6-8-2-1-3-9(4-8)11(14)15/h1-4,10,12-13H,5-7H2.
What are the key properties of 3-[(3-nitrophenyl)methoxy]propane-1,2-diol?
3-[(3-nitrophenyl)methoxy]propane-1,2-diol has a molecular weight of 227.22 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methoxy]propane-1,2-diol is sourced from PubChem (CID 56629531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).