(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

C13H14BrNO — CID 2420624

IUPAC(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)N1CCCC1
InChIInChI=1S/C13H14BrNO/c14-12-5-3-4-11(10-12)6-7-13(16)15-8-1-2-9-15/h3-7,10H,1-2,8-9H2/b7-6+
InChIKeyRNVKNNHSJXWLJL-VOTSOKGWSA-N
MW280.16 g/mol
LogP3.08
Rot. Bonds2

About (E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 2420624) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID2420624
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)N1CCCC1
InChIInChI=1S/C13H14BrNO/c14-12-5-3-4-11(10-12)6-7-13(16)15-8-1-2-9-15/h3-7,10H,1-2,8-9H2/b7-6+
InChIKeyRNVKNNHSJXWLJL-VOTSOKGWSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 76990237
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919406
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158904
(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
CID 72696376
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 5139349
1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26454870
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 2420624) is (E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(/C=C/c1cccc(Br)c1)N1CCCC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is RNVKNNHSJXWLJL-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-12-5-3-4-11(10-12)6-7-13(16)15-8-1-2-9-15/h3-7,10H,1-2,8-9H2/b7-6+.
What are the key properties of (E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 280.16 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 2420624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).