2-[(methylideneamino)methylidene]but-3-en-1-ol

C6H9NO — CID 123697511

IUPAC2-[(methylideneamino)methylidene]but-3-en-1-ol
SMILESC=CC(=CN=C)CO
InChIInChI=1S/C6H9NO/c1-3-6(5-8)4-7-2/h3-4,8H,1-2,5H2
InChIKeyIEMOFBMCTGLBIR-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.75
Rot. Bonds3

About 2-[(methylideneamino)methylidene]but-3-en-1-ol

2-[(methylideneamino)methylidene]but-3-en-1-ol (PubChem CID 123697511) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-[(methylideneamino)methylidene]but-3-en-1-ol.

Molecular Properties

Compound Name2-[(methylideneamino)methylidene]but-3-en-1-ol
PubChem CID123697511
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-[(methylideneamino)methylidene]but-3-en-1-ol
SMILESC=CC(=CN=C)CO
InChIInChI=1S/C6H9NO/c1-3-6(5-8)4-7-2/h3-4,8H,1-2,5H2
InChIKeyIEMOFBMCTGLBIR-UHFFFAOYSA-N
XLogP0.75
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(methylideneamino)methylidene]but-3-en-1-ol?
The IUPAC name of 2-[(methylideneamino)methylidene]but-3-en-1-ol (CID 123697511) is 2-[(methylideneamino)methylidene]but-3-en-1-ol.
What is the SMILES notation for 2-[(methylideneamino)methylidene]but-3-en-1-ol?
The canonical SMILES for 2-[(methylideneamino)methylidene]but-3-en-1-ol is C=CC(=CN=C)CO.
What is the InChIKey of 2-[(methylideneamino)methylidene]but-3-en-1-ol?
The InChIKey is IEMOFBMCTGLBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(5-8)4-7-2/h3-4,8H,1-2,5H2.
What are the key properties of 2-[(methylideneamino)methylidene]but-3-en-1-ol?
2-[(methylideneamino)methylidene]but-3-en-1-ol has a molecular weight of 111.14 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(methylideneamino)methylidene]but-3-en-1-ol is sourced from PubChem (CID 123697511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).