1-(4-morpholin-4-yl-3-nitrophenyl)ethanol

C12H16N2O4 — CID 43505884

IUPAC1-(4-morpholin-4-yl-3-nitrophenyl)ethanol
SMILESCC(O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-18-7-5-13/h2-3,8-9,15H,4-7H2,1H3
InChIKeyHQYRMMKHPUNXRG-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.48
Rot. Bonds3

About 1-(4-morpholin-4-yl-3-nitrophenyl)ethanol

1-(4-morpholin-4-yl-3-nitrophenyl)ethanol (PubChem CID 43505884) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(4-morpholin-4-yl-3-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(4-morpholin-4-yl-3-nitrophenyl)ethanol
PubChem CID43505884
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-(4-morpholin-4-yl-3-nitrophenyl)ethanol
SMILESCC(O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-18-7-5-13/h2-3,8-9,15H,4-7H2,1H3
InChIKeyHQYRMMKHPUNXRG-UHFFFAOYSA-N
XLogP1.48
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 1-(4-morpholin-4-yl-3-nitrophenyl)ethanol?
The IUPAC name of 1-(4-morpholin-4-yl-3-nitrophenyl)ethanol (CID 43505884) is 1-(4-morpholin-4-yl-3-nitrophenyl)ethanol.
What is the SMILES notation for 1-(4-morpholin-4-yl-3-nitrophenyl)ethanol?
The canonical SMILES for 1-(4-morpholin-4-yl-3-nitrophenyl)ethanol is CC(O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-morpholin-4-yl-3-nitrophenyl)ethanol?
The InChIKey is HQYRMMKHPUNXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-18-7-5-13/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of 1-(4-morpholin-4-yl-3-nitrophenyl)ethanol?
1-(4-morpholin-4-yl-3-nitrophenyl)ethanol has a molecular weight of 252.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-yl-3-nitrophenyl)ethanol is sourced from PubChem (CID 43505884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).