1-methyliminobutan-2-one

C5H9NO — CID 123856671

IUPAC1-methyliminobutan-2-one
SMILESCCC(=O)/C=N/C
InChIInChI=1S/C5H9NO/c1-3-5(7)4-6-2/h4H,3H2,1-2H3/b6-4+
InChIKeyJFHIDPMHAJXTAN-GQCTYLIASA-N
MW99.13 g/mol
LogP0.67
Rot. Bonds2

About 1-methyliminobutan-2-one

1-methyliminobutan-2-one (PubChem CID 123856671) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 1-methyliminobutan-2-one.

Molecular Properties

Compound Name1-methyliminobutan-2-one
PubChem CID123856671
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name1-methyliminobutan-2-one
SMILESCCC(=O)/C=N/C
InChIInChI=1S/C5H9NO/c1-3-5(7)4-6-2/h4H,3H2,1-2H3/b6-4+
InChIKeyJFHIDPMHAJXTAN-GQCTYLIASA-N
XLogP0.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyliminobutan-2-one?
The IUPAC name of 1-methyliminobutan-2-one (CID 123856671) is 1-methyliminobutan-2-one.
What is the SMILES notation for 1-methyliminobutan-2-one?
The canonical SMILES for 1-methyliminobutan-2-one is CCC(=O)/C=N/C.
What is the InChIKey of 1-methyliminobutan-2-one?
The InChIKey is JFHIDPMHAJXTAN-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO/c1-3-5(7)4-6-2/h4H,3H2,1-2H3/b6-4+.
What are the key properties of 1-methyliminobutan-2-one?
1-methyliminobutan-2-one has a molecular weight of 99.13 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyliminobutan-2-one is sourced from PubChem (CID 123856671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).