5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one

C10H12BrNO — CID 165110471

IUPAC5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one
SMILESO=C1CCC(C2C=CC(Br)=CC2)N1
InChIInChI=1S/C10H12BrNO/c11-8-3-1-7(2-4-8)9-5-6-10(13)12-9/h1,3-4,7,9H,2,5-6H2,(H,12,13)
InChIKeyZWBGPJJJIIEGEL-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.12
Rot. Bonds1

About 5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one

5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one (PubChem CID 165110471) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one
PubChem CID165110471
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one
SMILESO=C1CCC(C2C=CC(Br)=CC2)N1
InChIInChI=1S/C10H12BrNO/c11-8-3-1-7(2-4-8)9-5-6-10(13)12-9/h1,3-4,7,9H,2,5-6H2,(H,12,13)
InChIKeyZWBGPJJJIIEGEL-UHFFFAOYSA-N
XLogP2.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(5S)-5-[(2S)-5-oxopyrrolidin-2-yl]pyrrolidin-2-one
CID 7061092
5-bromo-1,3,3a,7a-tetrahydroinden-2-one
CID 58169778
3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one
CID 143515008
(5S)-5-cyclopentylpyrrolidin-2-one
CID 15156533
2-bromo-5-iodocyclohexa-1,3-diene
CID 118458200
8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 140979626
(5R)-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidin-2-one
CID 125488949
methyl 4-bromocyclohexa-2,4-diene-1-sulfonate
CID 146837560
(5S)-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidin-2-one
CID 125488951
4-bromocyclohexa-2,4-diene-1-sulfonic acid
CID 163532712
(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 10750589
2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 19707357

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one?
The IUPAC name of 5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one (CID 165110471) is 5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one?
The canonical SMILES for 5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one is O=C1CCC(C2C=CC(Br)=CC2)N1.
What is the InChIKey of 5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one?
The InChIKey is ZWBGPJJJIIEGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c11-8-3-1-7(2-4-8)9-5-6-10(13)12-9/h1,3-4,7,9H,2,5-6H2,(H,12,13).
What are the key properties of 5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one?
5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one has a molecular weight of 242.12 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 165110471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).