2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one

C13H16Cl3NO — CID 15830436

IUPAC2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one
SMILESCC(C)(C)N1CC2(C=CC=CC2Cl)C(Cl)(Cl)C1=O
InChIInChI=1S/C13H16Cl3NO/c1-11(2,3)17-8-12(13(15,16)10(17)18)7-5-4-6-9(12)14/h4-7,9H,8H2,1-3H3
InChIKeyUXPGTJNMFOLGRQ-UHFFFAOYSA-N
MW308.64 g/mol
LogP3.52
Rot. Bonds

About 2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one

2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one (PubChem CID 15830436) has the molecular formula C13H16Cl3NO and a molecular weight of 308.64 g/mol. Its IUPAC name is 2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one.

Molecular Properties

Compound Name2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one
PubChem CID15830436
Molecular FormulaC13H16Cl3NO
Molecular Weight308.64 g/mol
Exact Mass307.03
IUPAC Name2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one
SMILESCC(C)(C)N1CC2(C=CC=CC2Cl)C(Cl)(Cl)C1=O
InChIInChI=1S/C13H16Cl3NO/c1-11(2,3)17-8-12(13(15,16)10(17)18)7-5-4-6-9(12)14/h4-7,9H,8H2,1-3H3
InChIKeyUXPGTJNMFOLGRQ-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one?
The IUPAC name of 2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one (CID 15830436) is 2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one.
What is the SMILES notation for 2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one?
The canonical SMILES for 2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one is CC(C)(C)N1CC2(C=CC=CC2Cl)C(Cl)(Cl)C1=O.
What is the InChIKey of 2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one?
The InChIKey is UXPGTJNMFOLGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO/c1-11(2,3)17-8-12(13(15,16)10(17)18)7-5-4-6-9(12)14/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one?
2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one has a molecular weight of 308.64 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4,10-trichloro-2-azaspiro[4.5]deca-6,8-dien-3-one is sourced from PubChem (CID 15830436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).