4-amino-3-iminobutan-2-one

C4H8N2O — CID 57311270

IUPAC4-amino-3-iminobutan-2-one
SMILES[H]/N=C(\CN)C(C)=O
InChIInChI=1S/C4H8N2O/c1-3(7)4(6)2-5/h6H,2,5H2,1H3/b6-4+
InChIKeyMLELNIYCFKPDKC-GQCTYLIASA-N
MW100.12 g/mol
LogP-0.45
Rot. Bonds2

About 4-amino-3-iminobutan-2-one

4-amino-3-iminobutan-2-one (PubChem CID 57311270) has the molecular formula C4H8N2O and a molecular weight of 100.12 g/mol. Its IUPAC name is 4-amino-3-iminobutan-2-one.

Molecular Properties

Compound Name4-amino-3-iminobutan-2-one
PubChem CID57311270
Molecular FormulaC4H8N2O
Molecular Weight100.12 g/mol
Exact Mass100.06
IUPAC Name4-amino-3-iminobutan-2-one
SMILES[H]/N=C(\CN)C(C)=O
InChIInChI=1S/C4H8N2O/c1-3(7)4(6)2-5/h6H,2,5H2,1H3/b6-4+
InChIKeyMLELNIYCFKPDKC-GQCTYLIASA-N
XLogP-0.45
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 5-0.45
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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Related Compounds

1-Amino-3-iminobutan-2-one
CID 21195711
(3Z)-4-amino-3-methoxyiminobutan-2-one
CID 118219539
4-Amino-3-methyliminopentan-2-one
CID 123465200
4-Amino-3-iminopentan-2-one
CID 123839236
1-Amino-2-iminopentan-3-one
CID 156063354
Acetonitrile;4-amino-3-hydroxyiminobutan-2-one
CID 173442145
4-Amino-3-hydroxyiminobutan-2-one
CID 173442146

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-iminobutan-2-one?
The IUPAC name of 4-amino-3-iminobutan-2-one (CID 57311270) is 4-amino-3-iminobutan-2-one.
What is the SMILES notation for 4-amino-3-iminobutan-2-one?
The canonical SMILES for 4-amino-3-iminobutan-2-one is [H]/N=C(\CN)C(C)=O.
What is the InChIKey of 4-amino-3-iminobutan-2-one?
The InChIKey is MLELNIYCFKPDKC-GQCTYLIASA-N. The full InChI is InChI=1S/C4H8N2O/c1-3(7)4(6)2-5/h6H,2,5H2,1H3/b6-4+.
What are the key properties of 4-amino-3-iminobutan-2-one?
4-amino-3-iminobutan-2-one has a molecular weight of 100.12 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-iminobutan-2-one is sourced from PubChem (CID 57311270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).