1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C12H12ClNO2 — CID 176769304

IUPAC1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCc1cc(C23CNC(C2)C(=O)O3)ccc1Cl
InChIInChI=1S/C12H12ClNO2/c1-7-4-8(2-3-9(7)13)12-5-10(14-6-12)11(15)16-12/h2-4,10,14H,5-6H2,1H3
InChIKeyLIGULJFHZNVTOF-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.76
Rot. Bonds1

About 1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 176769304) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID176769304
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCc1cc(C23CNC(C2)C(=O)O3)ccc1Cl
InChIInChI=1S/C12H12ClNO2/c1-7-4-8(2-3-9(7)13)12-5-10(14-6-12)11(15)16-12/h2-4,10,14H,5-6H2,1H3
InChIKeyLIGULJFHZNVTOF-UHFFFAOYSA-N
XLogP1.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 176769269
1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one
CID 169149806
1-chloro-4-(1-ethylcyclopropyl)-2-methylbenzene;ethane
CID 164862229
2-(4-chloro-3-methylphenyl)-2-methylpyrrolidine
CID 117299725
(4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187188
1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one
CID 176769251
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 7380284
2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one
CID 126503281
1-(4-chloro-3-methylphenyl)sulfonylcyclopropan-1-amine
CID 117037930
(2S)-2-(4-chloro-3-methylphenyl)pyrrolidine
CID 55253037
N-(4-chloro-3-methylphenyl)-2-oxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 86574555
2-[(4R)-4-(4-chloro-3-methylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 94752282

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 176769304) is 1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is Cc1cc(C23CNC(C2)C(=O)O3)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is LIGULJFHZNVTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-7-4-8(2-3-9(7)13)12-5-10(14-6-12)11(15)16-12/h2-4,10,14H,5-6H2,1H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 237.69 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 176769304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).