3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one

C22H23BrN2O2 — CID 159647665

IUPAC3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one
SMILESC=CCBr.C=CCC1Cc2ccncc2C1=O.O=C1CCc2ccncc21
InChIInChI=1S/C11H11NO.C8H7NO.C3H5Br/c1-2-3-9-6-8-4-5-12-7-10(8)11(9)13;10-8-2-1-6-3-4-9-5-7(6)8;1-2-3-4/h2,4-5,7,9H,1,3,6H2;3-5H,1-2H2;2H,1,3H2
InChIKeyMRDSNXAYOFYSLQ-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.79
Rot. Bonds3

About 3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one

3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one (PubChem CID 159647665) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one.

Molecular Properties

Compound Name3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one
PubChem CID159647665
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one
SMILESC=CCBr.C=CCC1Cc2ccncc2C1=O.O=C1CCc2ccncc21
InChIInChI=1S/C11H11NO.C8H7NO.C3H5Br/c1-2-3-9-6-8-4-5-12-7-10(8)11(9)13;10-8-2-1-6-3-4-9-5-7(6)8;1-2-3-4/h2,4-5,7,9H,1,3,6H2;3-5H,1-2H2;2H,1,3H2
InChIKeyMRDSNXAYOFYSLQ-UHFFFAOYSA-N
XLogP4.79
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one?
The IUPAC name of 3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one (CID 159647665) is 3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one.
What is the SMILES notation for 3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one?
The canonical SMILES for 3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one is C=CCBr.C=CCC1Cc2ccncc2C1=O.O=C1CCc2ccncc21.
What is the InChIKey of 3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one?
The InChIKey is MRDSNXAYOFYSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.C8H7NO.C3H5Br/c1-2-3-9-6-8-4-5-12-7-10(8)11(9)13;10-8-2-1-6-3-4-9-5-7(6)8;1-2-3-4/h2,4-5,7,9H,1,3,6H2;3-5H,1-2H2;2H,1,3H2.
What are the key properties of 3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one?
3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one has a molecular weight of 427.34 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ene;5,6-dihydrocyclopenta[c]pyridin-7-one;6-prop-2-enyl-5,6-dihydrocyclopenta[c]pyridin-7-one is sourced from PubChem (CID 159647665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).