2-(prop-2-enylamino)but-3-enal

C7H11NO — CID 173053845

IUPAC2-(prop-2-enylamino)but-3-enal
SMILESC=CCNC(C=C)C=O
InChIInChI=1S/C7H11NO/c1-3-5-8-7(4-2)6-9/h3-4,6-8H,1-2,5H2
InChIKeyDMDSYLBVBZWBKG-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.52
Rot. Bonds5

About 2-(prop-2-enylamino)but-3-enal

2-(prop-2-enylamino)but-3-enal (PubChem CID 173053845) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-(prop-2-enylamino)but-3-enal.

Molecular Properties

Compound Name2-(prop-2-enylamino)but-3-enal
PubChem CID173053845
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-(prop-2-enylamino)but-3-enal
SMILESC=CCNC(C=C)C=O
InChIInChI=1S/C7H11NO/c1-3-5-8-7(4-2)6-9/h3-4,6-8H,1-2,5H2
InChIKeyDMDSYLBVBZWBKG-UHFFFAOYSA-N
XLogP0.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)but-3-enal?
The IUPAC name of 2-(prop-2-enylamino)but-3-enal (CID 173053845) is 2-(prop-2-enylamino)but-3-enal.
What is the SMILES notation for 2-(prop-2-enylamino)but-3-enal?
The canonical SMILES for 2-(prop-2-enylamino)but-3-enal is C=CCNC(C=C)C=O.
What is the InChIKey of 2-(prop-2-enylamino)but-3-enal?
The InChIKey is DMDSYLBVBZWBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-5-8-7(4-2)6-9/h3-4,6-8H,1-2,5H2.
What are the key properties of 2-(prop-2-enylamino)but-3-enal?
2-(prop-2-enylamino)but-3-enal has a molecular weight of 125.17 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)but-3-enal is sourced from PubChem (CID 173053845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).