3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane

C11H12ClNO — CID 87480861

IUPAC3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc(CN2CC3OC3C2)cc1
InChIInChI=1S/C11H12ClNO/c12-9-3-1-8(2-4-9)5-13-6-10-11(7-13)14-10/h1-4,10-11H,5-7H2
InChIKeyUMJCXEBQEBSINN-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.92
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane

3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane (PubChem CID 87480861) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane
PubChem CID87480861
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc(CN2CC3OC3C2)cc1
InChIInChI=1S/C11H12ClNO/c12-9-3-1-8(2-4-9)5-13-6-10-11(7-13)14-10/h1-4,10-11H,5-7H2
InChIKeyUMJCXEBQEBSINN-UHFFFAOYSA-N
XLogP1.92
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
3-(chloromethyl)-1-[(4-chlorophenyl)methyl]azetidine
CID 130531127
5-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazole
CID 134073320
3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 82023895
3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 82023869
1-[(4-chlorophenyl)methyl]-5-methylpiperidin-3-amine
CID 79992959
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 72622975
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
4-bromo-1-[(4-chlorophenyl)methyl]piperidine
CID 80679127
2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethanamine
CID 104959118
(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
CID 13307148

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane (CID 87480861) is 3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane is Clc1ccc(CN2CC3OC3C2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane?
The InChIKey is UMJCXEBQEBSINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c12-9-3-1-8(2-4-9)5-13-6-10-11(7-13)14-10/h1-4,10-11H,5-7H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane?
3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane has a molecular weight of 209.68 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 87480861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).