3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene

C14H20BrNO — CID 126711147

IUPAC3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene
SMILESC=CC1=C(/C=C\C(C)Br)OCC12CCNCC2
InChIInChI=1S/C14H20BrNO/c1-3-12-13(5-4-11(2)15)17-10-14(12)6-8-16-9-7-14/h3-5,11,16H,1,6-10H2,2H3/b5-4-
InChIKeyGDSISNBBUWPEII-PLNGDYQASA-N
MW298.22 g/mol
LogP3.17
Rot. Bonds3

About 3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene

3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene (PubChem CID 126711147) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene
PubChem CID126711147
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene
SMILESC=CC1=C(/C=C\C(C)Br)OCC12CCNCC2
InChIInChI=1S/C14H20BrNO/c1-3-12-13(5-4-11(2)15)17-10-14(12)6-8-16-9-7-14/h3-5,11,16H,1,6-10H2,2H3/b5-4-
InChIKeyGDSISNBBUWPEII-PLNGDYQASA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene?
The IUPAC name of 3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene (CID 126711147) is 3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene is C=CC1=C(/C=C\C(C)Br)OCC12CCNCC2.
What is the InChIKey of 3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene?
The InChIKey is GDSISNBBUWPEII-PLNGDYQASA-N. The full InChI is InChI=1S/C14H20BrNO/c1-3-12-13(5-4-11(2)15)17-10-14(12)6-8-16-9-7-14/h3-5,11,16H,1,6-10H2,2H3/b5-4-.
What are the key properties of 3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene?
3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene has a molecular weight of 298.22 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-bromobut-1-enyl]-4-ethenyl-2-oxa-8-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 126711147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).