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

C6H9NO — CID 143457009

IUPAC(2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol
SMILESC=C/C(=C\N=C)CO
InChIInChI=1S/C6H9NO/c1-3-6(5-8)4-7-2/h3-4,8H,1-2,5H2/b6-4+
InChIKeyIEMOFBMCTGLBIR-GQCTYLIASA-N
MW111.14 g/mol
LogP0.75
Rot. Bonds3

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

(2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol (PubChem CID 143457009) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol.

Molecular Properties

Compound Name(2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol
PubChem CID143457009
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol
SMILESC=C/C(=C\N=C)CO
InChIInChI=1S/C6H9NO/c1-3-6(5-8)4-7-2/h3-4,8H,1-2,5H2/b6-4+
InChIKeyIEMOFBMCTGLBIR-GQCTYLIASA-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 (2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol?
The IUPAC name of (2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol (CID 143457009) is (2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol.
What is the SMILES notation for (2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol?
The canonical SMILES for (2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol is C=C/C(=C\N=C)CO.
What is the InChIKey of (2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol?
The InChIKey is IEMOFBMCTGLBIR-GQCTYLIASA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(5-8)4-7-2/h3-4,8H,1-2,5H2/b6-4+.
What are the key properties of (2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol?
(2E)-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 (2E)-2-[(methylideneamino)methylidene]but-3-en-1-ol is sourced from PubChem (CID 143457009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).