N-methylpropan-1-imine oxide

C4H9NO — CID 20715250

IUPACN-methylpropan-1-imine oxide
SMILESCC/C=[N+](\C)[O-]
InChIInChI=1S/C4H9NO/c1-3-4-5(2)6/h4H,3H2,1-2H3/b5-4+
InChIKeyAJUIEUJNNCPIBJ-SNAWJCMRSA-N
MW87.12 g/mol
LogP0.61
Rot. Bonds1

About N-methylpropan-1-imine oxide

N-methylpropan-1-imine oxide (PubChem CID 20715250) has the molecular formula C4H9NO and a molecular weight of 87.12 g/mol. Its IUPAC name is N-methylpropan-1-imine oxide.

Molecular Properties

Compound NameN-methylpropan-1-imine oxide
PubChem CID20715250
Molecular FormulaC4H9NO
Molecular Weight87.12 g/mol
Exact Mass87.07
IUPAC NameN-methylpropan-1-imine oxide
SMILESCC/C=[N+](\C)[O-]
InChIInChI=1S/C4H9NO/c1-3-4-5(2)6/h4H,3H2,1-2H3/b5-4+
InChIKeyAJUIEUJNNCPIBJ-SNAWJCMRSA-N
XLogP0.61
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.12
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-methylpropan-1-imine oxide?
The IUPAC name of N-methylpropan-1-imine oxide (CID 20715250) is N-methylpropan-1-imine oxide.
What is the SMILES notation for N-methylpropan-1-imine oxide?
The canonical SMILES for N-methylpropan-1-imine oxide is CC/C=[N+](\C)[O-].
What is the InChIKey of N-methylpropan-1-imine oxide?
The InChIKey is AJUIEUJNNCPIBJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C4H9NO/c1-3-4-5(2)6/h4H,3H2,1-2H3/b5-4+.
What are the key properties of N-methylpropan-1-imine oxide?
N-methylpropan-1-imine oxide has a molecular weight of 87.12 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylpropan-1-imine oxide is sourced from PubChem (CID 20715250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).