3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine

C10H14BrNO — CID 137383305

IUPAC3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine
SMILESBrC1=CCC(OC2CCNC2)C=C1
InChIInChI=1S/C10H14BrNO/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-3,9-10,12H,4-7H2
InChIKeyKELHGFRCMFWYOI-UHFFFAOYSA-N
MW244.13 g/mol
LogP1.97
Rot. Bonds2

About 3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine

3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine (PubChem CID 137383305) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine.

Molecular Properties

Compound Name3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine
PubChem CID137383305
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine
SMILESBrC1=CCC(OC2CCNC2)C=C1
InChIInChI=1S/C10H14BrNO/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-3,9-10,12H,4-7H2
InChIKeyKELHGFRCMFWYOI-UHFFFAOYSA-N
XLogP1.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine?
The IUPAC name of 3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine (CID 137383305) is 3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine.
What is the SMILES notation for 3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine?
The canonical SMILES for 3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine is BrC1=CCC(OC2CCNC2)C=C1.
What is the InChIKey of 3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine?
The InChIKey is KELHGFRCMFWYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-3,9-10,12H,4-7H2.
What are the key properties of 3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine?
3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine has a molecular weight of 244.13 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromocyclohexa-2,4-dien-1-yl)oxypyrrolidine is sourced from PubChem (CID 137383305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).