3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol

C10H14N2O5 — CID 15847293

IUPAC3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol
SMILESCNc1cc(OCC(O)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O5/c1-11-9-4-8(17-6-7(14)5-13)2-3-10(9)12(15)16/h2-4,7,11,13-14H,5-6H2,1H3
InChIKeyCDRHDQOGKXFJSA-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.37
Rot. Bonds6

About 3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol

3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol (PubChem CID 15847293) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol
PubChem CID15847293
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol
SMILESCNc1cc(OCC(O)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O5/c1-11-9-4-8(17-6-7(14)5-13)2-3-10(9)12(15)16/h2-4,7,11,13-14H,5-6H2,1H3
InChIKeyCDRHDQOGKXFJSA-UHFFFAOYSA-N
XLogP0.37
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.37
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol?
The IUPAC name of 3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol (CID 15847293) is 3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol is CNc1cc(OCC(O)CO)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol?
The InChIKey is CDRHDQOGKXFJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-11-9-4-8(17-6-7(14)5-13)2-3-10(9)12(15)16/h2-4,7,11,13-14H,5-6H2,1H3.
What are the key properties of 3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol?
3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol has a molecular weight of 242.23 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol is sourced from PubChem (CID 15847293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).