6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one

C12H12ClNO — CID 75164423

IUPAC6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1NC2CC1CC2c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO/c13-9-3-1-7(2-4-9)10-5-8-6-11(10)14-12(8)15/h1-4,8,10-11H,5-6H2,(H,14,15)
InChIKeyIYGBCACJLSRFOT-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.33
Rot. Bonds1

About 6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one

6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 75164423) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID75164423
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1NC2CC1CC2c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO/c13-9-3-1-7(2-4-9)10-5-8-6-11(10)14-12(8)15/h1-4,8,10-11H,5-6H2,(H,14,15)
InChIKeyIYGBCACJLSRFOT-UHFFFAOYSA-N
XLogP2.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1R,2S)-2-(4-chlorophenyl)cyclopropan-1-amine
CID 39236206
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
1-chloro-4-(2-phenylcyclopropyl)benzene
CID 5162571
(1R,6R)-6-methyl-2-azabicyclo[2.2.1]heptan-3-one
CID 164585640
trans-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 6993920
(1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 70153903
3-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 72810364
carbonochloridic acid;1-chloro-4-(2-methylcyclobutyl)benzene
CID 88785384
(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 23376315
trans-(1R,2S)-2-(4-chlorophenyl)cyclopropane-1-sulfonyl chloride
CID 98672056
3,4-bis(4-chlorophenyl)piperidine
CID 79434307
(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-amine
CID 90167505

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one (CID 75164423) is 6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one is O=C1NC2CC1CC2c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is IYGBCACJLSRFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c13-9-3-1-7(2-4-9)10-5-8-6-11(10)14-12(8)15/h1-4,8,10-11H,5-6H2,(H,14,15).
What are the key properties of 6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 221.69 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 75164423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).