6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C12H12ClNO2 — CID 82388884

IUPAC6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)cc2)C2CNCC21
InChIInChI=1S/C12H12ClNO2/c13-8-3-1-7(2-4-8)12(11(15)16)9-5-14-6-10(9)12/h1-4,9-10,14H,5-6H2,(H,15,16)
InChIKeyCAPNRGROGJZWAX-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.51
Rot. Bonds2

About 6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 82388884) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID82388884
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)cc2)C2CNCC21
InChIInChI=1S/C12H12ClNO2/c13-8-3-1-7(2-4-8)12(11(15)16)9-5-14-6-10(9)12/h1-4,9-10,14H,5-6H2,(H,15,16)
InChIKeyCAPNRGROGJZWAX-UHFFFAOYSA-N
XLogP1.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclopentyl]methanone;hydrochloride
CID 120655672
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 120657064
(2R)-2-(4-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 141351332
3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
CID 115043367
1-(4-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 120946202
[1-(4-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 50742286
[1-(4-chlorophenyl)cyclopropyl]-[4-(4-chlorophenyl)pyrrolidin-2-yl]methanone
CID 174533706
(3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
CID 15289539
3-(4-chlorophenyl)-3-hydroxyazetidin-2-one
CID 169291636
(1S,5R,6S)-1-(4-chlorophenyl)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 70178150
1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol
CID 161247840
1-(4-chlorophenyl)-N-pyrrolidin-3-ylcyclopropane-1-carboxamide;hydrochloride
CID 119450721

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 82388884) is 6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1(c2ccc(Cl)cc2)C2CNCC21.
What is the InChIKey of 6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is CAPNRGROGJZWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-8-3-1-7(2-4-8)12(11(15)16)9-5-14-6-10(9)12/h1-4,9-10,14H,5-6H2,(H,15,16).
What are the key properties of 6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 237.69 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 82388884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).