4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one

C12H19NO — CID 59782006

IUPAC4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC(C)N1C(=O)C2(C)C=CC1C2(C)C
InChIInChI=1S/C12H19NO/c1-8(2)13-9-6-7-12(5,10(13)14)11(9,3)4/h6-9H,1-5H3
InChIKeyWFAFOHRPSINEOQ-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.21
Rot. Bonds1

About 4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one

4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 59782006) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID59782006
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC(C)N1C(=O)C2(C)C=CC1C2(C)C
InChIInChI=1S/C12H19NO/c1-8(2)13-9-6-7-12(5,10(13)14)11(9,3)4/h6-9H,1-5H3
InChIKeyWFAFOHRPSINEOQ-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 59782006) is 4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one is CC(C)N1C(=O)C2(C)C=CC1C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is WFAFOHRPSINEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-8(2)13-9-6-7-12(5,10(13)14)11(9,3)4/h6-9H,1-5H3.
What are the key properties of 4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one?
4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 193.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 59782006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).