1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide

C13H17NO3 — CID 177483351

IUPAC1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide
SMILESC=CCCOC(/C(C)=[N+](/[O-])O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-4-10-17-13(11(2)14(15)16)12-8-6-5-7-9-12/h3,5-9,13H,1,4,10H2,2H3,(H,15,16)
InChIKeyGSXUBWKVQBMSLN-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.68
Rot. Bonds6

About 1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide

1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide (PubChem CID 177483351) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide.

Molecular Properties

Compound Name1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide
PubChem CID177483351
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide
SMILESC=CCCOC(/C(C)=[N+](/[O-])O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-4-10-17-13(11(2)14(15)16)12-8-6-5-7-9-12/h3,5-9,13H,1,4,10H2,2H3,(H,15,16)
InChIKeyGSXUBWKVQBMSLN-UHFFFAOYSA-N
XLogP2.68
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-2-but-3-enoxy-1,2-diphenylethanol
CID 102243904
(2-methyl-1-prop-2-enoxyprop-2-enyl)benzene
CID 15361416
(1-but-3-enoxy-2,2,2-trifluoroethyl)benzene
CID 3560123
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
2-phenyl-2-prop-2-enoxyacetate
CID 131736719
1-methoxy-1-phenylhept-6-en-2-one
CID 116751531
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
(R)-phenyl(prop-2-enoxy)methanol
CID 97012117
(2R)-1,2-diphenyl-2-prop-2-enoxyethanone
CID 10912011
[nitro(phenyl)methyl] prop-2-enyl carbonate
CID 87148469
methyl 2-[phenyl(prop-2-enoxy)methyl]prop-2-enoate
CID 11770323

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide?
The IUPAC name of 1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide (CID 177483351) is 1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide.
What is the SMILES notation for 1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide?
The canonical SMILES for 1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide is C=CCCOC(/C(C)=[N+](/[O-])O)c1ccccc1.
What is the InChIKey of 1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide?
The InChIKey is GSXUBWKVQBMSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-4-10-17-13(11(2)14(15)16)12-8-6-5-7-9-12/h3,5-9,13H,1,4,10H2,2H3,(H,15,16).
What are the key properties of 1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide?
1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide has a molecular weight of 235.28 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide is sourced from PubChem (CID 177483351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).