(3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one

C8H11NO — CID 142225882

IUPAC(3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one
SMILESC=N/C=C(\C(=C)C)C(C)=O
InChIInChI=1S/C8H11NO/c1-6(2)8(5-9-4)7(3)10/h5H,1,4H2,2-3H3/b8-5+
InChIKeyHSXIJXPUSGBNKU-VMPITWQZSA-N
MW137.18 g/mol
LogP1.74
Rot. Bonds3

About (3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one

(3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one (PubChem CID 142225882) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one.

Molecular Properties

Compound Name(3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one
PubChem CID142225882
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one
SMILESC=N/C=C(\C(=C)C)C(C)=O
InChIInChI=1S/C8H11NO/c1-6(2)8(5-9-4)7(3)10/h5H,1,4H2,2-3H3/b8-5+
InChIKeyHSXIJXPUSGBNKU-VMPITWQZSA-N
XLogP1.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 (3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one?
The IUPAC name of (3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one (CID 142225882) is (3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one.
What is the SMILES notation for (3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one?
The canonical SMILES for (3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one is C=N/C=C(\C(=C)C)C(C)=O.
What is the InChIKey of (3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one?
The InChIKey is HSXIJXPUSGBNKU-VMPITWQZSA-N. The full InChI is InChI=1S/C8H11NO/c1-6(2)8(5-9-4)7(3)10/h5H,1,4H2,2-3H3/b8-5+.
What are the key properties of (3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one?
(3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one has a molecular weight of 137.18 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one is sourced from PubChem (CID 142225882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).