N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide

C7H13NO3 — CID 23522201

IUPACN-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide
SMILESC/C=C/C(O)N(CO)C(C)=O
InChIInChI=1S/C7H13NO3/c1-3-4-7(11)8(5-9)6(2)10/h3-4,7,9,11H,5H2,1-2H3/b4-3+
InChIKeyRJAUJVLLYCURGC-ONEGZZNKSA-N
MW159.19 g/mol
LogP-0.32
Rot. Bonds3

About N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide

N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide (PubChem CID 23522201) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide
PubChem CID23522201
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC NameN-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide
SMILESC/C=C/C(O)N(CO)C(C)=O
InChIInChI=1S/C7H13NO3/c1-3-4-7(11)8(5-9)6(2)10/h3-4,7,9,11H,5H2,1-2H3/b4-3+
InChIKeyRJAUJVLLYCURGC-ONEGZZNKSA-N
XLogP-0.32
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide?
The IUPAC name of N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide (CID 23522201) is N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide.
What is the SMILES notation for N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide?
The canonical SMILES for N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide is C/C=C/C(O)N(CO)C(C)=O.
What is the InChIKey of N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide?
The InChIKey is RJAUJVLLYCURGC-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-4-7(11)8(5-9)6(2)10/h3-4,7,9,11H,5H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide?
N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide has a molecular weight of 159.19 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-hydroxybut-2-enyl]-N-(hydroxymethyl)acetamide is sourced from PubChem (CID 23522201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).