6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one

C12H14N2O2 — CID 115009794

IUPAC6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESNCC1C2CN(c3ccc(O)cc3)C(=O)C12
InChIInChI=1S/C12H14N2O2/c13-5-9-10-6-14(12(16)11(9)10)7-1-3-8(15)4-2-7/h1-4,9-11,15H,5-6,13H2
InChIKeyCRBPEDQOCBDNFM-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.56
Rot. Bonds2

About 6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one

6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 115009794) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID115009794
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESNCC1C2CN(c3ccc(O)cc3)C(=O)C12
InChIInChI=1S/C12H14N2O2/c13-5-9-10-6-14(12(16)11(9)10)7-1-3-8(15)4-2-7/h1-4,9-11,15H,5-6,13H2
InChIKeyCRBPEDQOCBDNFM-UHFFFAOYSA-N
XLogP0.56
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 115009794) is 6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one is NCC1C2CN(c3ccc(O)cc3)C(=O)C12.
What is the InChIKey of 6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is CRBPEDQOCBDNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-5-9-10-6-14(12(16)11(9)10)7-1-3-8(15)4-2-7/h1-4,9-11,15H,5-6,13H2.
What are the key properties of 6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 218.26 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 115009794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).