2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal

C16H24BrNO2 — CID 10759696

IUPAC2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC
InChIInChI=1S/C16H24BrNO2/c1-3-4-5-6-7-8-14(17)11-18-15(13(2)12-19)9-10-16(18)20/h8,12,15H,2-7,9-11H2,1H3/b14-8+/t15-/m0/s1
InChIKeyAVZUERNTUZWLKO-NHXNDTTKSA-N
MW342.28 g/mol
LogP3.98
Rot. Bonds9

About 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal

2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal (PubChem CID 10759696) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal
PubChem CID10759696
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC
InChIInChI=1S/C16H24BrNO2/c1-3-4-5-6-7-8-14(17)11-18-15(13(2)12-19)9-10-16(18)20/h8,12,15H,2-7,9-11H2,1H3/b14-8+/t15-/m0/s1
InChIKeyAVZUERNTUZWLKO-NHXNDTTKSA-N
XLogP3.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbaldehyde
CID 14395198
(5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one
CID 10636921
(5S)-1-[(E)-2-bromonon-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one
CID 10758637
(E)-7-methyl-6-(2-oxopyrrolidin-1-yl)tricos-7-enal
CID 141618103
(E)-9-methyl-8-(2-oxopyrrolidin-1-yl)henicos-9-enal
CID 141618104
(E)-4-methyl-5-(2-oxopyrrolidin-1-yl)henicos-3-enal
CID 141618105
(6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde
CID 10587509
(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde
CID 12177385
(8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizine-8-carbaldehyde
CID 25241987
(8aR)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizine-8-carbaldehyde
CID 130620492

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal?
The IUPAC name of 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal (CID 10759696) is 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal.
What is the SMILES notation for 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal?
The canonical SMILES for 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal is C=C(C=O)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC.
What is the InChIKey of 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal?
The InChIKey is AVZUERNTUZWLKO-NHXNDTTKSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-4-5-6-7-8-14(17)11-18-15(13(2)12-19)9-10-16(18)20/h8,12,15H,2-7,9-11H2,1H3/b14-8+/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal?
2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal has a molecular weight of 342.28 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal is sourced from PubChem (CID 10759696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).