2-(methylideneamino)but-2-en-1-ol

C5H9NO — CID 123260913

IUPAC2-(methylideneamino)but-2-en-1-ol
SMILESC=NC(=CC)CO
InChIInChI=1S/C5H9NO/c1-3-5(4-7)6-2/h3,7H,2,4H2,1H3
InChIKeyWVLDYJDRYBJEMG-UHFFFAOYSA-N
MW99.13 g/mol
LogP0.58
Rot. Bonds2

About 2-(methylideneamino)but-2-en-1-ol

2-(methylideneamino)but-2-en-1-ol (PubChem CID 123260913) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 2-(methylideneamino)but-2-en-1-ol.

Molecular Properties

Compound Name2-(methylideneamino)but-2-en-1-ol
PubChem CID123260913
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name2-(methylideneamino)but-2-en-1-ol
SMILESC=NC(=CC)CO
InChIInChI=1S/C5H9NO/c1-3-5(4-7)6-2/h3,7H,2,4H2,1H3
InChIKeyWVLDYJDRYBJEMG-UHFFFAOYSA-N
XLogP0.58
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(methylideneamino)but-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(methylideneamino)but-2-en-1-ol?
The IUPAC name of 2-(methylideneamino)but-2-en-1-ol (CID 123260913) is 2-(methylideneamino)but-2-en-1-ol.
What is the SMILES notation for 2-(methylideneamino)but-2-en-1-ol?
The canonical SMILES for 2-(methylideneamino)but-2-en-1-ol is C=NC(=CC)CO.
What is the InChIKey of 2-(methylideneamino)but-2-en-1-ol?
The InChIKey is WVLDYJDRYBJEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-3-5(4-7)6-2/h3,7H,2,4H2,1H3.
What are the key properties of 2-(methylideneamino)but-2-en-1-ol?
2-(methylideneamino)but-2-en-1-ol has a molecular weight of 99.13 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylideneamino)but-2-en-1-ol is sourced from PubChem (CID 123260913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).