(4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one

C8H11NO — CID 143985398

IUPAC(4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one
SMILESC=C/C(=C\N=C)C(=O)CC
InChIInChI=1S/C8H11NO/c1-4-7(6-9-3)8(10)5-2/h4,6H,1,3,5H2,2H3/b7-6+
InChIKeyVYZKSEMVYWHDRQ-VOTSOKGWSA-N
MW137.18 g/mol
LogP1.74
Rot. Bonds4

About (4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one

(4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one (PubChem CID 143985398) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one.

Molecular Properties

Compound Name(4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one
PubChem CID143985398
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one
SMILESC=C/C(=C\N=C)C(=O)CC
InChIInChI=1S/C8H11NO/c1-4-7(6-9-3)8(10)5-2/h4,6H,1,3,5H2,2H3/b7-6+
InChIKeyVYZKSEMVYWHDRQ-VOTSOKGWSA-N
XLogP1.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one?
The IUPAC name of (4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one (CID 143985398) is (4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one.
What is the SMILES notation for (4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one?
The canonical SMILES for (4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one is C=C/C(=C\N=C)C(=O)CC.
What is the InChIKey of (4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one?
The InChIKey is VYZKSEMVYWHDRQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H11NO/c1-4-7(6-9-3)8(10)5-2/h4,6H,1,3,5H2,2H3/b7-6+.
What are the key properties of (4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one?
(4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one has a molecular weight of 137.18 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one is sourced from PubChem (CID 143985398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).