N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide

C13H18N2O6 — CID 102380673

IUPACN-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide
SMILESCC(=O)OCC[N+]([O-])(CCO)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O6/c1-11(17)21-8-6-15(20,5-7-16)10-12-3-2-4-13(9-12)14(18)19/h2-4,9,16H,5-8,10H2,1H3
InChIKeyYFTUOFGDJZPATA-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.96
Rot. Bonds8

About N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide

N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide (PubChem CID 102380673) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide.

Molecular Properties

Compound NameN-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide
PubChem CID102380673
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC NameN-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide
SMILESCC(=O)OCC[N+]([O-])(CCO)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O6/c1-11(17)21-8-6-15(20,5-7-16)10-12-3-2-4-13(9-12)14(18)19/h2-4,9,16H,5-8,10H2,1H3
InChIKeyYFTUOFGDJZPATA-UHFFFAOYSA-N
XLogP0.96
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide
CID 134994270
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
CID 157363920
CID 157363920
4-(3-nitrophenoxy)butan-2-one
CID 60693072
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
sodium 2-(3-nitrophenyl)acetate
CID 20571503
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide?
The IUPAC name of N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide (CID 102380673) is N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide.
What is the SMILES notation for N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide?
The canonical SMILES for N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide is CC(=O)OCC[N+]([O-])(CCO)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide?
The InChIKey is YFTUOFGDJZPATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-11(17)21-8-6-15(20,5-7-16)10-12-3-2-4-13(9-12)14(18)19/h2-4,9,16H,5-8,10H2,1H3.
What are the key properties of N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide?
N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide has a molecular weight of 298.30 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide is sourced from PubChem (CID 102380673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).