2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one

C12H13ClN2O — CID 84798350

IUPAC2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCN1CC2CC1C(=O)N2c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O/c1-14-7-10-6-11(14)12(16)15(10)9-4-2-3-8(13)5-9/h2-5,10-11H,6-7H2,1H3
InChIKeyYVBWSYGLWRJTDZ-UHFFFAOYSA-N
MW236.70 g/mol
LogP1.76
Rot. Bonds1

About 2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one

2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 84798350) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID84798350
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCN1CC2CC1C(=O)N2c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O/c1-14-7-10-6-11(14)12(16)15(10)9-4-2-3-8(13)5-9/h2-5,10-11H,6-7H2,1H3
InChIKeyYVBWSYGLWRJTDZ-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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Related Compounds

1-(3-Chlorophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
CID 2855815
1-(3-Chlorophenyl)-3-(diethylamino)pyrrolidine-2,5-dione
CID 2840997
Piperazine, 1-(3-chlorophenyl)-4-(1-oxobutyl)-
CID 3072306
3-[4-(4-Chlorophenyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 2839645
((2S,4S)-4-(4-(3-chlorophenyl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439334
1-(3-Chlorophenyl)-3-(morpholin-4-yl)pyrrolidine-2,5-dione
CID 2827714
1-[4-(3-Chlorophenyl)piperazin-1-yl]ethan-1-one
CID 258306
1-(3-Chlorophenyl)pyrrolidin-2-one
CID 12485468
2-[4-(4-Chloro-phenyl)-piperazin-1-yl]-1-pyrrolidin-1-yl-ethanone
CID 1443644
1-(4-Chlorophenyl)-3-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}-2,5-pyrrolidinedione
CID 2961820
1-(4-Chlorophenyl)-3-[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 2978463
3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-(3-chlorophenyl)-2,5-pyrrolidinedione
CID 2979285

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 84798350) is 2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one is CN1CC2CC1C(=O)N2c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is YVBWSYGLWRJTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-14-7-10-6-11(14)12(16)15(10)9-4-2-3-8(13)5-9/h2-5,10-11H,6-7H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-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 2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 84798350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).