(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H11NO2 — CID 7100139

IUPAC(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1ccc(N2C(=O)[C@H]3C[C@@H]3C2=O)cc1
InChIInChI=1S/C12H11NO2/c1-7-2-4-8(5-3-7)13-11(14)9-6-10(9)12(13)15/h2-5,9-10H,6H2,1H3/t9-,10-/m0/s1
InChIKeyGHJAABSDIINUQX-UWVGGRQHSA-N
MW201.23 g/mol
LogP1.50
Rot. Bonds1

About (1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 7100139) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is (1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID7100139
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1ccc(N2C(=O)[C@H]3C[C@@H]3C2=O)cc1
InChIInChI=1S/C12H11NO2/c1-7-2-4-8(5-3-7)13-11(14)9-6-10(9)12(13)15/h2-5,9-10H,6H2,1H3/t9-,10-/m0/s1
InChIKeyGHJAABSDIINUQX-UWVGGRQHSA-N
XLogP1.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 20677736
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465
5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 5096893
(3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124717686
3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60885794
(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163169901
4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione
CID 163724863
2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4283372
6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 58599960
3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106913259
5,6-dihydroxy-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 58843010

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 7100139) is (1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1ccc(N2C(=O)[C@H]3C[C@@H]3C2=O)cc1.
What is the InChIKey of (1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is GHJAABSDIINUQX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H11NO2/c1-7-2-4-8(5-3-7)13-11(14)9-6-10(9)12(13)15/h2-5,9-10H,6H2,1H3/t9-,10-/m0/s1.
What are the key properties of (1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 201.23 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 7100139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).