(Z)-2-(propylideneamino)but-2-enal

C7H11NO — CID 169111295

IUPAC(Z)-2-(propylideneamino)but-2-enal
SMILESC/C=C(C=O)\N=C\CC
InChIInChI=1S/C7H11NO/c1-3-5-8-7(4-2)6-9/h4-6H,3H2,1-2H3/b7-4-,8-5+
InChIKeyKKRUOJKAOQKVPB-DKBJKEKUSA-N
MW125.17 g/mol
LogP1.57
Rot. Bonds3

About (Z)-2-(propylideneamino)but-2-enal

(Z)-2-(propylideneamino)but-2-enal (PubChem CID 169111295) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (Z)-2-(propylideneamino)but-2-enal.

Molecular Properties

Compound Name(Z)-2-(propylideneamino)but-2-enal
PubChem CID169111295
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(Z)-2-(propylideneamino)but-2-enal
SMILESC/C=C(C=O)\N=C\CC
InChIInChI=1S/C7H11NO/c1-3-5-8-7(4-2)6-9/h4-6H,3H2,1-2H3/b7-4-,8-5+
InChIKeyKKRUOJKAOQKVPB-DKBJKEKUSA-N
XLogP1.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(propylideneamino)but-2-enal?
The IUPAC name of (Z)-2-(propylideneamino)but-2-enal (CID 169111295) is (Z)-2-(propylideneamino)but-2-enal.
What is the SMILES notation for (Z)-2-(propylideneamino)but-2-enal?
The canonical SMILES for (Z)-2-(propylideneamino)but-2-enal is C/C=C(C=O)\N=C\CC.
What is the InChIKey of (Z)-2-(propylideneamino)but-2-enal?
The InChIKey is KKRUOJKAOQKVPB-DKBJKEKUSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-5-8-7(4-2)6-9/h4-6H,3H2,1-2H3/b7-4-,8-5+.
What are the key properties of (Z)-2-(propylideneamino)but-2-enal?
(Z)-2-(propylideneamino)but-2-enal has a molecular weight of 125.17 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(propylideneamino)but-2-enal is sourced from PubChem (CID 169111295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).