4-amino-2-methoxybut-1-en-1-one

C5H9NO2 — CID 169199646

IUPAC4-amino-2-methoxybut-1-en-1-one
SMILESCOC(=C=O)CCN
InChIInChI=1S/C5H9NO2/c1-8-5(4-7)2-3-6/h2-3,6H2,1H3
InChIKeyRIQZPJMJZZYTFU-UHFFFAOYSA-N
MW115.13 g/mol
LogP-0.30
Rot. Bonds3

About 4-amino-2-methoxybut-1-en-1-one

4-amino-2-methoxybut-1-en-1-one (PubChem CID 169199646) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 4-amino-2-methoxybut-1-en-1-one.

Molecular Properties

Compound Name4-amino-2-methoxybut-1-en-1-one
PubChem CID169199646
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name4-amino-2-methoxybut-1-en-1-one
SMILESCOC(=C=O)CCN
InChIInChI=1S/C5H9NO2/c1-8-5(4-7)2-3-6/h2-3,6H2,1H3
InChIKeyRIQZPJMJZZYTFU-UHFFFAOYSA-N
XLogP-0.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

3-Methoxybut-3-en-1-amine
CID 89264894
3-Methoxypenta-3,4-dien-1-amine
CID 139950067

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methoxybut-1-en-1-one?
The IUPAC name of 4-amino-2-methoxybut-1-en-1-one (CID 169199646) is 4-amino-2-methoxybut-1-en-1-one.
What is the SMILES notation for 4-amino-2-methoxybut-1-en-1-one?
The canonical SMILES for 4-amino-2-methoxybut-1-en-1-one is COC(=C=O)CCN.
What is the InChIKey of 4-amino-2-methoxybut-1-en-1-one?
The InChIKey is RIQZPJMJZZYTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-8-5(4-7)2-3-6/h2-3,6H2,1H3.
What are the key properties of 4-amino-2-methoxybut-1-en-1-one?
4-amino-2-methoxybut-1-en-1-one has a molecular weight of 115.13 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methoxybut-1-en-1-one is sourced from PubChem (CID 169199646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).