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

C12H12N2O3 — CID 115010000

IUPAC6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNCC1C2C(=O)N(c3ccccc3O)C(=O)C12
InChIInChI=1S/C12H12N2O3/c13-5-6-9-10(6)12(17)14(11(9)16)7-3-1-2-4-8(7)15/h1-4,6,9-10,15H,5,13H2
InChIKeyVYONVPZSLBXJLQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.09
Rot. Bonds2

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

6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 115010000) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID115010000
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNCC1C2C(=O)N(c3ccccc3O)C(=O)C12
InChIInChI=1S/C12H12N2O3/c13-5-6-9-10(6)12(17)14(11(9)16)7-3-1-2-4-8(7)15/h1-4,6,9-10,15H,5,13H2
InChIKeyVYONVPZSLBXJLQ-UHFFFAOYSA-N
XLogP0.09
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009994
6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009992
3-(2-hydroxyphenyl)-6,7-dimethyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 130184890
(1S,2S,6R,7R,8R,9R)-8,9-dibromo-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98136328
(1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11913740
3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009998
8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2843875
(1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124753728
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,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 124715069
(1R,2S,6R,7S)-4-[2-[(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 98281826
6-(aminomethyl)-3-cyclopropyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 82409100
(1R,2R,6S,7R)-4-(2-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98124773

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 115010000) is 6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is NCC1C2C(=O)N(c3ccccc3O)C(=O)C12.
What is the InChIKey of 6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is VYONVPZSLBXJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-5-6-9-10(6)12(17)14(11(9)16)7-3-1-2-4-8(7)15/h1-4,6,9-10,15H,5,13H2.
What are the key properties of 6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 232.24 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 115010000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).