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

C9H13NO — CID 143425840

IUPAC(3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one
SMILESC=C/C(=C\N=C\CC)C(C)=O
InChIInChI=1S/C9H13NO/c1-4-6-10-7-9(5-2)8(3)11/h5-7H,2,4H2,1,3H3/b9-7+,10-6+
InChIKeyJSNXVLWWFGCWCK-IDXDHNASSA-N
MW151.21 g/mol
LogP2.13
Rot. Bonds4

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

(3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one (PubChem CID 143425840) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one.

Molecular Properties

Compound Name(3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one
PubChem CID143425840
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one
SMILESC=C/C(=C\N=C\CC)C(C)=O
InChIInChI=1S/C9H13NO/c1-4-6-10-7-9(5-2)8(3)11/h5-7H,2,4H2,1,3H3/b9-7+,10-6+
InChIKeyJSNXVLWWFGCWCK-IDXDHNASSA-N
XLogP2.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.13
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)-3-[(propylideneamino)methylidene]pent-4-en-2-one?
The IUPAC name of (3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one (CID 143425840) is (3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one.
What is the SMILES notation for (3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one?
The canonical SMILES for (3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one is C=C/C(=C\N=C\CC)C(C)=O.
What is the InChIKey of (3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one?
The InChIKey is JSNXVLWWFGCWCK-IDXDHNASSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-6-10-7-9(5-2)8(3)11/h5-7H,2,4H2,1,3H3/b9-7+,10-6+.
What are the key properties of (3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one?
(3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one has a molecular weight of 151.21 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one is sourced from PubChem (CID 143425840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).