1-methoxybutane-2,3-diimine

C5H10N2O — CID 166833441

IUPAC1-methoxybutane-2,3-diimine
SMILES[H]/N=C(COC)/C(C)=N/[H]
InChIInChI=1S/C5H10N2O/c1-4(6)5(7)3-8-2/h6-7H,3H2,1-2H3/b6-4+,7-5+
InChIKeyXXERCYWGQYRIKE-YDFGWWAZSA-N
MW114.15 g/mol
LogP0.69
Rot. Bonds3

About 1-methoxybutane-2,3-diimine

1-methoxybutane-2,3-diimine (PubChem CID 166833441) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 1-methoxybutane-2,3-diimine.

Molecular Properties

Compound Name1-methoxybutane-2,3-diimine
PubChem CID166833441
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name1-methoxybutane-2,3-diimine
SMILES[H]/N=C(COC)/C(C)=N/[H]
InChIInChI=1S/C5H10N2O/c1-4(6)5(7)3-8-2/h6-7H,3H2,1-2H3/b6-4+,7-5+
InChIKeyXXERCYWGQYRIKE-YDFGWWAZSA-N
XLogP0.69
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxybutane-2,3-diimine?
The IUPAC name of 1-methoxybutane-2,3-diimine (CID 166833441) is 1-methoxybutane-2,3-diimine.
What is the SMILES notation for 1-methoxybutane-2,3-diimine?
The canonical SMILES for 1-methoxybutane-2,3-diimine is [H]/N=C(COC)/C(C)=N/[H].
What is the InChIKey of 1-methoxybutane-2,3-diimine?
The InChIKey is XXERCYWGQYRIKE-YDFGWWAZSA-N. The full InChI is InChI=1S/C5H10N2O/c1-4(6)5(7)3-8-2/h6-7H,3H2,1-2H3/b6-4+,7-5+.
What are the key properties of 1-methoxybutane-2,3-diimine?
1-methoxybutane-2,3-diimine has a molecular weight of 114.15 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutane-2,3-diimine is sourced from PubChem (CID 166833441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).