3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one

C12H13ClN2O — CID 84798352

IUPAC3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one
SMILESCN1C2CC1C(=O)N(c1ccc(Cl)cc1)C2
InChIInChI=1S/C12H13ClN2O/c1-14-10-6-11(14)12(16)15(7-10)9-4-2-8(13)3-5-9/h2-5,10-11H,6-7H2,1H3
InChIKeyBOBFPNCOKDUSGU-UHFFFAOYSA-N
MW236.70 g/mol
LogP1.76
Rot. Bonds1

About 3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one

3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one (PubChem CID 84798352) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one
PubChem CID84798352
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one
SMILESCN1C2CC1C(=O)N(c1ccc(Cl)cc1)C2
InChIInChI=1S/C12H13ClN2O/c1-14-10-6-11(14)12(16)15(7-10)9-4-2-8(13)3-5-9/h2-5,10-11H,6-7H2,1H3
InChIKeyBOBFPNCOKDUSGU-UHFFFAOYSA-N
XLogP1.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one (CID 84798352) is 3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one is CN1C2CC1C(=O)N(c1ccc(Cl)cc1)C2.
What is the InChIKey of 3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one?
The InChIKey is BOBFPNCOKDUSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-14-10-6-11(14)12(16)15(7-10)9-4-2-8(13)3-5-9/h2-5,10-11H,6-7H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one?
3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one has a molecular weight of 236.70 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84798352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).