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

C12H12N2O3 — CID 115003951

IUPAC6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOc1cccc(N2C(=O)C3C(N)C3C2=O)c1
InChIInChI=1S/C12H12N2O3/c1-17-7-4-2-3-6(5-7)14-11(15)8-9(10(8)13)12(14)16/h2-5,8-10H,13H2,1H3
InChIKeyZXMYMAPESCLLRR-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.14
Rot. Bonds2

About 6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 115003951) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID115003951
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOc1cccc(N2C(=O)C3C(N)C3C2=O)c1
InChIInChI=1S/C12H12N2O3/c1-17-7-4-2-3-6(5-7)14-11(15)8-9(10(8)13)12(14)16/h2-5,8-10H,13H2,1H3
InChIKeyZXMYMAPESCLLRR-UHFFFAOYSA-N
XLogP0.14
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(3-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98053360
(1R,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(3-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98053357
(1S,2R,6S,7S)-4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98119793
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746
(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 87490857
2-(3-methoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 2887808
(3R,4R)-3-amino-1-(3-methoxyphenyl)-4-methylazetidin-2-one
CID 124676535
(1R,2S,6R,7R)-4-(3-methoxyphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378089
1-(3-methoxyphenyl)-3-methylpyrrole-2,5-dione
CID 880984
(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 115003951) is 6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is COc1cccc(N2C(=O)C3C(N)C3C2=O)c1.
What is the InChIKey of 6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ZXMYMAPESCLLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-7-4-2-3-6(5-7)14-11(15)8-9(10(8)13)12(14)16/h2-5,8-10H,13H2,1H3.
What are the key properties of 6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 232.24 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 115003951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).