N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide

C18H18N2O5 — CID 11078387

IUPACN-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide
SMILESC=CCOc1ccc([N+](=O)[O-])cc1/C=[N+](\[O-])[C@@H](CO)c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-2-10-25-18-9-8-16(20(23)24)11-15(18)12-19(22)17(13-21)14-6-4-3-5-7-14/h2-9,11-12,17,21H,1,10,13H2/b19-12-/t17-/m0/s1
InChIKeyNMLLSAPDYHQZHM-LSPINASFSA-N
MW342.35 g/mol
LogP2.82
Rot. Bonds8

About N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide

N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide (PubChem CID 11078387) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide.

Molecular Properties

Compound NameN-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide
PubChem CID11078387
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide
SMILESC=CCOc1ccc([N+](=O)[O-])cc1/C=[N+](\[O-])[C@@H](CO)c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-2-10-25-18-9-8-16(20(23)24)11-15(18)12-19(22)17(13-21)14-6-4-3-5-7-14/h2-9,11-12,17,21H,1,10,13H2/b19-12-/t17-/m0/s1
InChIKeyNMLLSAPDYHQZHM-LSPINASFSA-N
XLogP2.82
TPSA98.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide?
The IUPAC name of N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide (CID 11078387) is N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide.
What is the SMILES notation for N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide?
The canonical SMILES for N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide is C=CCOc1ccc([N+](=O)[O-])cc1/C=[N+](\[O-])[C@@H](CO)c1ccccc1.
What is the InChIKey of N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide?
The InChIKey is NMLLSAPDYHQZHM-LSPINASFSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-10-25-18-9-8-16(20(23)24)11-15(18)12-19(22)17(13-21)14-6-4-3-5-7-14/h2-9,11-12,17,21H,1,10,13H2/b19-12-/t17-/m0/s1.
What are the key properties of N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide?
N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide has a molecular weight of 342.35 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-hydroxy-1-phenylethyl]-1-(5-nitro-2-prop-2-enoxyphenyl)methanimine oxide is sourced from PubChem (CID 11078387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).