1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H10ClNO2 — CID 12891343

IUPAC1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN1C(=O)C2CC2(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H10ClNO2/c1-14-10(15)9-6-12(9,11(14)16)7-3-2-4-8(13)5-7/h2-5,9H,6H2,1H3
InChIKeyCLARNIDXGCBSTB-UHFFFAOYSA-N
MW235.67 g/mol
LogP1.60
Rot. Bonds1

About 1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 12891343) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID12891343
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN1C(=O)C2CC2(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H10ClNO2/c1-14-10(15)9-6-12(9,11(14)16)7-3-2-4-8(13)5-7/h2-5,9H,6H2,1H3
InChIKeyCLARNIDXGCBSTB-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 12891343) is 1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CN1C(=O)C2CC2(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is CLARNIDXGCBSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-14-10(15)9-6-12(9,11(14)16)7-3-2-4-8(13)5-7/h2-5,9H,6H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 235.67 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 12891343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).