6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H14N2O2 — CID 115009994

IUPAC6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1ccccc1N1C(=O)C2C(CN)C2C1=O
InChIInChI=1S/C13H14N2O2/c1-7-4-2-3-5-9(7)15-12(16)10-8(6-14)11(10)13(15)17/h2-5,8,10-11H,6,14H2,1H3
InChIKeyFDDULGWUFAKBDJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.69
Rot. Bonds2

About 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 115009994) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID115009994
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1ccccc1N1C(=O)C2C(CN)C2C1=O
InChIInChI=1S/C13H14N2O2/c1-7-4-2-3-5-9(7)15-12(16)10-8(6-14)11(10)13(15)17/h2-5,8,10-11H,6,14H2,1H3
InChIKeyFDDULGWUFAKBDJ-UHFFFAOYSA-N
XLogP0.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115010000
6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009992
(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11880362
(1R,2S,6R,7R)-4-(2-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 18554840
(1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98121218
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3111626
(3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124767257
ethane;1-(2-methylphenyl)pyrrole-2,5-dione
CID 67631676
(1S,2S,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541207
(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11895531
(1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328178
ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
CID 163124988

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 115009994) is 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1ccccc1N1C(=O)C2C(CN)C2C1=O.
What is the InChIKey of 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is FDDULGWUFAKBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-7-4-2-3-5-9(7)15-12(16)10-8(6-14)11(10)13(15)17/h2-5,8,10-11H,6,14H2,1H3.
What are the key properties of 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 230.27 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 115009994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).