1-amino-3-iminobutan-2-one

C4H8N2O — CID 21195711

IUPAC1-amino-3-iminobutan-2-one
SMILES[H]/N=C(\C)C(=O)CN
InChIInChI=1S/C4H8N2O/c1-3(6)4(7)2-5/h6H,2,5H2,1H3/b6-3+
InChIKeyREFSLHKYJPSDAJ-ZZXKWVIFSA-N
MW100.12 g/mol
LogP-0.45
Rot. Bonds2

About 1-amino-3-iminobutan-2-one

1-amino-3-iminobutan-2-one (PubChem CID 21195711) has the molecular formula C4H8N2O and a molecular weight of 100.12 g/mol. Its IUPAC name is 1-amino-3-iminobutan-2-one.

Molecular Properties

Compound Name1-amino-3-iminobutan-2-one
PubChem CID21195711
Molecular FormulaC4H8N2O
Molecular Weight100.12 g/mol
Exact Mass100.06
IUPAC Name1-amino-3-iminobutan-2-one
SMILES[H]/N=C(\C)C(=O)CN
InChIInChI=1S/C4H8N2O/c1-3(6)4(7)2-5/h6H,2,5H2,1H3/b6-3+
InChIKeyREFSLHKYJPSDAJ-ZZXKWVIFSA-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

4-Amino-3-iminobutan-2-one
CID 57311270
[(4-Amino-3-oxobutan-2-ylidene)amino] propanoate
CID 149626774
1-Amino-2-iminopentan-3-one
CID 156063354
3-Amino-4-iminopentan-2-one
CID 143689653

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-iminobutan-2-one?
The IUPAC name of 1-amino-3-iminobutan-2-one (CID 21195711) is 1-amino-3-iminobutan-2-one.
What is the SMILES notation for 1-amino-3-iminobutan-2-one?
The canonical SMILES for 1-amino-3-iminobutan-2-one is [H]/N=C(\C)C(=O)CN.
What is the InChIKey of 1-amino-3-iminobutan-2-one?
The InChIKey is REFSLHKYJPSDAJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C4H8N2O/c1-3(6)4(7)2-5/h6H,2,5H2,1H3/b6-3+.
What are the key properties of 1-amino-3-iminobutan-2-one?
1-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 1-amino-3-iminobutan-2-one is sourced from PubChem (CID 21195711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).