2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one

C14H19BrN2O — CID 167231258

IUPAC2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N(C2C=CC(Br)=CC2)CCC12CCNCC2
InChIInChI=1S/C14H19BrN2O/c15-11-1-3-12(4-2-11)17-10-7-14(13(17)18)5-8-16-9-6-14/h1-3,12,16H,4-10H2
InChIKeyPUPJUVZZNLKATA-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.20
Rot. Bonds1

About 2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one

2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231258) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID167231258
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N(C2C=CC(Br)=CC2)CCC12CCNCC2
InChIInChI=1S/C14H19BrN2O/c15-11-1-3-12(4-2-11)17-10-7-14(13(17)18)5-8-16-9-6-14/h1-3,12,16H,4-10H2
InChIKeyPUPJUVZZNLKATA-UHFFFAOYSA-N
XLogP2.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one (CID 167231258) is 2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one is O=C1N(C2C=CC(Br)=CC2)CCC12CCNCC2.
What is the InChIKey of 2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is PUPJUVZZNLKATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c15-11-1-3-12(4-2-11)17-10-7-14(13(17)18)5-8-16-9-6-14/h1-3,12,16H,4-10H2.
What are the key properties of 2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one?
2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 311.22 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromocyclohexa-2,4-dien-1-yl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).