4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene

C13H14ClNO — CID 4977756

IUPAC4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
SMILESCC1(C)C2C(c3ccc(Cl)cc3)=NOC21C
InChIInChI=1S/C13H14ClNO/c1-12(2)11-10(15-16-13(11,12)3)8-4-6-9(14)7-5-8/h4-7,11H,1-3H3
InChIKeyMIHBJICDSWDFLU-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.49
Rot. Bonds1

About 4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene

4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene (PubChem CID 4977756) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
PubChem CID4977756
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
SMILESCC1(C)C2C(c3ccc(Cl)cc3)=NOC21C
InChIInChI=1S/C13H14ClNO/c1-12(2)11-10(15-16-13(11,12)3)8-4-6-9(14)7-5-8/h4-7,11H,1-3H3
InChIKeyMIHBJICDSWDFLU-UHFFFAOYSA-N
XLogP3.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The IUPAC name of 4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene (CID 4977756) is 4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for 4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for 4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene is CC1(C)C2C(c3ccc(Cl)cc3)=NOC21C.
What is the InChIKey of 4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The InChIKey is MIHBJICDSWDFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-12(2)11-10(15-16-13(11,12)3)8-4-6-9(14)7-5-8/h4-7,11H,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene has a molecular weight of 235.71 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 4977756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).