3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

C16H18ClNO2 — CID 2837086

IUPAC3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(c3cccc(Cl)c3)C1=O)C2(C)C
InChIInChI=1S/C16H18ClNO2/c1-15(2)12-7-8-16(15,3)14(20)18(13(12)19)11-6-4-5-10(17)9-11/h4-6,9,12H,7-8H2,1-3H3
InChIKeyBSLFYRWGMQUGPF-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.66
Rot. Bonds1

About 3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 2837086) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID2837086
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(c3cccc(Cl)c3)C1=O)C2(C)C
InChIInChI=1S/C16H18ClNO2/c1-15(2)12-7-8-16(15,3)14(20)18(13(12)19)11-6-4-5-10(17)9-11/h4-6,9,12H,7-8H2,1-3H3
InChIKeyBSLFYRWGMQUGPF-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 2837086) is 3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is CC12CCC(C(=O)N(c3cccc(Cl)c3)C1=O)C2(C)C.
What is the InChIKey of 3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is BSLFYRWGMQUGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-15(2)12-7-8-16(15,3)14(20)18(13(12)19)11-6-4-5-10(17)9-11/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of 3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 291.78 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 2837086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).