4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C14H16BrNO — CID 85349698

IUPAC4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(Br)=C(N2CCCC2)C2C3C=CC(C3)C12
InChIInChI=1S/C14H16BrNO/c15-12-13(16-5-1-2-6-16)10-8-3-4-9(7-8)11(10)14(12)17/h3-4,8-11H,1-2,5-7H2
InChIKeyVDLFHCDYAYQCLW-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.71
Rot. Bonds1

About 4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one

4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 85349698) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID85349698
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(Br)=C(N2CCCC2)C2C3C=CC(C3)C12
InChIInChI=1S/C14H16BrNO/c15-12-13(16-5-1-2-6-16)10-8-3-4-9(7-8)11(10)14(12)17/h3-4,8-11H,1-2,5-7H2
InChIKeyVDLFHCDYAYQCLW-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 85349698) is 4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(Br)=C(N2CCCC2)C2C3C=CC(C3)C12.
What is the InChIKey of 4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is VDLFHCDYAYQCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c15-12-13(16-5-1-2-6-16)10-8-3-4-9(7-8)11(10)14(12)17/h3-4,8-11H,1-2,5-7H2.
What are the key properties of 4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 294.19 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-pyrrolidin-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 85349698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).