1-amino-4-methylpent-1-en-3-one

C6H11NO — CID 72739367

IUPAC1-amino-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)C=CN
InChIInChI=1S/C6H11NO/c1-5(2)6(8)3-4-7/h3-5H,7H2,1-2H3
InChIKeyZFXXRWAMGWMESE-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.68
Rot. Bonds2

About 1-amino-4-methylpent-1-en-3-one

1-amino-4-methylpent-1-en-3-one (PubChem CID 72739367) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-amino-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name1-amino-4-methylpent-1-en-3-one
PubChem CID72739367
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name1-amino-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)C=CN
InChIInChI=1S/C6H11NO/c1-5(2)6(8)3-4-7/h3-5H,7H2,1-2H3
InChIKeyZFXXRWAMGWMESE-UHFFFAOYSA-N
XLogP0.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methylpent-1-en-3-one?
The IUPAC name of 1-amino-4-methylpent-1-en-3-one (CID 72739367) is 1-amino-4-methylpent-1-en-3-one.
What is the SMILES notation for 1-amino-4-methylpent-1-en-3-one?
The canonical SMILES for 1-amino-4-methylpent-1-en-3-one is CC(C)C(=O)C=CN.
What is the InChIKey of 1-amino-4-methylpent-1-en-3-one?
The InChIKey is ZFXXRWAMGWMESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-5(2)6(8)3-4-7/h3-5H,7H2,1-2H3.
What are the key properties of 1-amino-4-methylpent-1-en-3-one?
1-amino-4-methylpent-1-en-3-one has a molecular weight of 113.16 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methylpent-1-en-3-one is sourced from PubChem (CID 72739367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).