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

C7H11NO — CID 173062247

IUPAC(2S)-2-(prop-2-enylamino)but-3-enal
SMILESC=CCN[C@@H](C=C)C=O
InChIInChI=1S/C7H11NO/c1-3-5-8-7(4-2)6-9/h3-4,6-8H,1-2,5H2/t7-/m0/s1
InChIKeyDMDSYLBVBZWBKG-ZETCQYMHSA-N
MW125.17 g/mol
LogP0.52
Rot. Bonds5

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

(2S)-2-(prop-2-enylamino)but-3-enal (PubChem CID 173062247) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (2S)-2-(prop-2-enylamino)but-3-enal.

Molecular Properties

Compound Name(2S)-2-(prop-2-enylamino)but-3-enal
PubChem CID173062247
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(2S)-2-(prop-2-enylamino)but-3-enal
SMILESC=CCN[C@@H](C=C)C=O
InChIInChI=1S/C7H11NO/c1-3-5-8-7(4-2)6-9/h3-4,6-8H,1-2,5H2/t7-/m0/s1
InChIKeyDMDSYLBVBZWBKG-ZETCQYMHSA-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 (2S)-2-(prop-2-enylamino)but-3-enal?
The IUPAC name of (2S)-2-(prop-2-enylamino)but-3-enal (CID 173062247) is (2S)-2-(prop-2-enylamino)but-3-enal.
What is the SMILES notation for (2S)-2-(prop-2-enylamino)but-3-enal?
The canonical SMILES for (2S)-2-(prop-2-enylamino)but-3-enal is C=CCN[C@@H](C=C)C=O.
What is the InChIKey of (2S)-2-(prop-2-enylamino)but-3-enal?
The InChIKey is DMDSYLBVBZWBKG-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-5-8-7(4-2)6-9/h3-4,6-8H,1-2,5H2/t7-/m0/s1.
What are the key properties of (2S)-2-(prop-2-enylamino)but-3-enal?
(2S)-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 (2S)-2-(prop-2-enylamino)but-3-enal is sourced from PubChem (CID 173062247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).