(E)-3-pyrrolidin-3-ylprop-2-enal

C7H11NO — CID 115011111

IUPAC(E)-3-pyrrolidin-3-ylprop-2-enal
SMILESO=C/C=C/C1CCNC1
InChIInChI=1S/C7H11NO/c9-5-1-2-7-3-4-8-6-7/h1-2,5,7-8H,3-4,6H2/b2-1+
InChIKeyITRXMEINDCIYNP-OWOJBTEDSA-N
MW125.17 g/mol
LogP0.35
Rot. Bonds2

About (E)-3-pyrrolidin-3-ylprop-2-enal

(E)-3-pyrrolidin-3-ylprop-2-enal (PubChem CID 115011111) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-3-pyrrolidin-3-ylprop-2-enal.

Molecular Properties

Compound Name(E)-3-pyrrolidin-3-ylprop-2-enal
PubChem CID115011111
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E)-3-pyrrolidin-3-ylprop-2-enal
SMILESO=C/C=C/C1CCNC1
InChIInChI=1S/C7H11NO/c9-5-1-2-7-3-4-8-6-7/h1-2,5,7-8H,3-4,6H2/b2-1+
InChIKeyITRXMEINDCIYNP-OWOJBTEDSA-N
XLogP0.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropylprop-2-enal
CID 57298123
3-[(E)-prop-1-enyl]pyrrolidine
CID 87940337
3-[(E)-prop-1-enyl]pyrrolidine;hydrochloride
CID 126845234
3-but-1-enylpyrrolidine
CID 54030286
3-cyclohexylprop-2-enal
CID 54063598
(3R)-3-ethenylpyrrolidine
CID 641531
(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal
CID 130596296
(Z)-4-piperidin-3-ylbut-3-enal
CID 117267528
ethyl 3-pyrrolidin-3-ylprop-2-enoate
CID 54435450
4-penta-1,3-dienylpiperidine
CID 142547890
(3R)-piperidine-3-carbaldehyde;dihydrochloride
CID 138683513
bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide
CID 173233352

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyrrolidin-3-ylprop-2-enal?
The IUPAC name of (E)-3-pyrrolidin-3-ylprop-2-enal (CID 115011111) is (E)-3-pyrrolidin-3-ylprop-2-enal.
What is the SMILES notation for (E)-3-pyrrolidin-3-ylprop-2-enal?
The canonical SMILES for (E)-3-pyrrolidin-3-ylprop-2-enal is O=C/C=C/C1CCNC1.
What is the InChIKey of (E)-3-pyrrolidin-3-ylprop-2-enal?
The InChIKey is ITRXMEINDCIYNP-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H11NO/c9-5-1-2-7-3-4-8-6-7/h1-2,5,7-8H,3-4,6H2/b2-1+.
What are the key properties of (E)-3-pyrrolidin-3-ylprop-2-enal?
(E)-3-pyrrolidin-3-ylprop-2-enal has a molecular weight of 125.17 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyrrolidin-3-ylprop-2-enal is sourced from PubChem (CID 115011111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).