1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine

C10H14BrN — CID 173233295

IUPAC1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine
SMILESBrC1=CC(N2CCCC2)=CCC1
InChIInChI=1S/C10H14BrN/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h5,8H,1-4,6-7H2
InChIKeyZSXNOYMCXXKTOB-UHFFFAOYSA-N
MW228.13 g/mol
LogP3.04
Rot. Bonds1

About 1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine

1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine (PubChem CID 173233295) has the molecular formula C10H14BrN and a molecular weight of 228.13 g/mol. Its IUPAC name is 1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine
PubChem CID173233295
Molecular FormulaC10H14BrN
Molecular Weight228.13 g/mol
Exact Mass227.03
IUPAC Name1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine
SMILESBrC1=CC(N2CCCC2)=CCC1
InChIInChI=1S/C10H14BrN/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h5,8H,1-4,6-7H2
InChIKeyZSXNOYMCXXKTOB-UHFFFAOYSA-N
XLogP3.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine?
The IUPAC name of 1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine (CID 173233295) is 1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine.
What is the SMILES notation for 1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine?
The canonical SMILES for 1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine is BrC1=CC(N2CCCC2)=CCC1.
What is the InChIKey of 1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine?
The InChIKey is ZSXNOYMCXXKTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h5,8H,1-4,6-7H2.
What are the key properties of 1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine?
1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine has a molecular weight of 228.13 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromocyclohexa-1,5-dien-1-yl)pyrrolidine is sourced from PubChem (CID 173233295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).