3-amino-4-iminopentan-2-one

C5H10N2O — CID 143689653

IUPAC3-amino-4-iminopentan-2-one
SMILES[H]/N=C(\C)C(N)C(C)=O
InChIInChI=1S/C5H10N2O/c1-3(6)5(7)4(2)8/h5-6H,7H2,1-2H3/b6-3+
InChIKeyIWSNAPUNWGERAD-ZZXKWVIFSA-N
MW114.15 g/mol
LogP-0.06
Rot. Bonds2

About 3-amino-4-iminopentan-2-one

3-amino-4-iminopentan-2-one (PubChem CID 143689653) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 3-amino-4-iminopentan-2-one.

Molecular Properties

Compound Name3-amino-4-iminopentan-2-one
PubChem CID143689653
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name3-amino-4-iminopentan-2-one
SMILES[H]/N=C(\C)C(N)C(C)=O
InChIInChI=1S/C5H10N2O/c1-3(6)5(7)4(2)8/h5-6H,7H2,1-2H3/b6-3+
InChIKeyIWSNAPUNWGERAD-ZZXKWVIFSA-N
XLogP-0.06
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-amino-4-iminopentan-2-one?
The IUPAC name of 3-amino-4-iminopentan-2-one (CID 143689653) is 3-amino-4-iminopentan-2-one.
What is the SMILES notation for 3-amino-4-iminopentan-2-one?
The canonical SMILES for 3-amino-4-iminopentan-2-one is [H]/N=C(\C)C(N)C(C)=O.
What is the InChIKey of 3-amino-4-iminopentan-2-one?
The InChIKey is IWSNAPUNWGERAD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C5H10N2O/c1-3(6)5(7)4(2)8/h5-6H,7H2,1-2H3/b6-3+.
What are the key properties of 3-amino-4-iminopentan-2-one?
3-amino-4-iminopentan-2-one has a molecular weight of 114.15 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-iminopentan-2-one is sourced from PubChem (CID 143689653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).