1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one

C14H20ClN3O — CID 123585289

IUPAC1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CN(C2=CC(Cl)CC=C2)C2(CCNCC2)C1=O
InChIInChI=1S/C14H20ClN3O/c1-17-10-18(12-4-2-3-11(15)9-12)14(13(17)19)5-7-16-8-6-14/h2,4,9,11,16H,3,5-8,10H2,1H3
InChIKeyXUQXPYGCHKNZFP-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.29
Rot. Bonds1

About 1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one

1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 123585289) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID123585289
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CN(C2=CC(Cl)CC=C2)C2(CCNCC2)C1=O
InChIInChI=1S/C14H20ClN3O/c1-17-10-18(12-4-2-3-11(15)9-12)14(13(17)19)5-7-16-8-6-14/h2,4,9,11,16H,3,5-8,10H2,1H3
InChIKeyXUQXPYGCHKNZFP-UHFFFAOYSA-N
XLogP1.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 123585289) is 1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one is CN1CN(C2=CC(Cl)CC=C2)C2(CCNCC2)C1=O.
What is the InChIKey of 1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XUQXPYGCHKNZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-17-10-18(12-4-2-3-11(15)9-12)14(13(17)19)5-7-16-8-6-14/h2,4,9,11,16H,3,5-8,10H2,1H3.
What are the key properties of 1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 281.79 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorocyclohexa-1,5-dien-1-yl)-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 123585289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).