1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide

C12H15NO2 — CID 121011082

IUPAC1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide
SMILESC/C=C/COc1ccccc1/C=[N+](/C)[O-]
InChIInChI=1S/C12H15NO2/c1-3-4-9-15-12-8-6-5-7-11(12)10-13(2)14/h3-8,10H,9H2,1-2H3/b4-3+,13-10-
InChIKeySTWLZOMXBYYFKO-VTRGIVBXSA-N
MW205.26 g/mol
LogP2.20
Rot. Bonds4

About 1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide

1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide (PubChem CID 121011082) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide
PubChem CID121011082
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide
SMILESC/C=C/COc1ccccc1/C=[N+](/C)[O-]
InChIInChI=1S/C12H15NO2/c1-3-4-9-15-12-8-6-5-7-11(12)10-13(2)14/h3-8,10H,9H2,1-2H3/b4-3+,13-10-
InChIKeySTWLZOMXBYYFKO-VTRGIVBXSA-N
XLogP2.20
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-2-enoxy]-2-methylbenzene
CID 60773432
1-bromo-2-[(E)-but-2-enoxy]benzene
CID 13357581
2-[(E)-but-2-enoxy]benzonitrile
CID 15264428
1-but-2-enoxy-3-fluoro-2-nitrobenzene
CID 76948199
1-[2-[(E)-but-2-enoxy]phenyl]ethanol
CID 43504052
2,3-bis[2-[(E)-but-2-enoxy]phenyl]butane-2,3-diol
CID 12072336
2-[2-[(E)-but-2-enoxy]phenyl]acetic acid
CID 80742416
but-2-enoxybenzene
CID 564963
4-(2-prop-1-enylphenoxy)but-2-enoic acid
CID 76940552
1-[(E)-but-2-enoxy]-4-methoxynaphthalene
CID 134894339
1-(2-fluorophenyl)-N-methylmethanimine oxide
CID 75089224
(1S)-1-(2-but-2-enoxyphenyl)propan-1-ol
CID 78930646

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide?
The IUPAC name of 1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide (CID 121011082) is 1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide.
What is the SMILES notation for 1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide?
The canonical SMILES for 1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide is C/C=C/COc1ccccc1/C=[N+](/C)[O-].
What is the InChIKey of 1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide?
The InChIKey is STWLZOMXBYYFKO-VTRGIVBXSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-4-9-15-12-8-6-5-7-11(12)10-13(2)14/h3-8,10H,9H2,1-2H3/b4-3+,13-10-.
What are the key properties of 1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide?
1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide has a molecular weight of 205.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-but-2-enoxy]phenyl]-N-methylmethanimine oxide is sourced from PubChem (CID 121011082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).