3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C11H9ClN2O2 — CID 82864829

IUPAC3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNc1ccc(N2C(=O)C3CC3C2=O)cc1Cl
InChIInChI=1S/C11H9ClN2O2/c12-8-3-5(1-2-9(8)13)14-10(15)6-4-7(6)11(14)16/h1-3,6-7H,4,13H2
InChIKeyWKRJSVGZDBDIRS-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.43
Rot. Bonds1

About 3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 82864829) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID82864829
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNc1ccc(N2C(=O)C3CC3C2=O)cc1Cl
InChIInChI=1S/C11H9ClN2O2/c12-8-3-5(1-2-9(8)13)14-10(15)6-4-7(6)11(14)16/h1-3,6-7H,4,13H2
InChIKeyWKRJSVGZDBDIRS-UHFFFAOYSA-N
XLogP1.43
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-3-chlorophenyl)imidazolidine-2,4-dione
CID 107841937
(1R,2S,6R,7S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7120920
(1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 21481119
(1R,2R,6R,7R,8S,10R)-4-(3,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99723681
(3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298147
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60885794
3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689122
(1R,2R,6S,7R)-4-[3-chloro-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98407941
(1S,2R,6R,7S)-4-[3-chloro-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124715938
(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98141193

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 82864829) is 3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is Nc1ccc(N2C(=O)C3CC3C2=O)cc1Cl.
What is the InChIKey of 3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is WKRJSVGZDBDIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-8-3-5(1-2-9(8)13)14-10(15)6-4-7(6)11(14)16/h1-3,6-7H,4,13H2.
What are the key properties of 3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 236.66 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 82864829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).