2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile

C12H13N3O2 — CID 117008949

IUPAC2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile
SMILESN#Cc1ccccc1N1CC(CN)OCC1=O
InChIInChI=1S/C12H13N3O2/c13-5-9-3-1-2-4-11(9)15-7-10(6-14)17-8-12(15)16/h1-4,10H,6-8,14H2
InChIKeyYYRSBSMTFTVRMN-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.25
Rot. Bonds2

About 2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile

2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile (PubChem CID 117008949) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile
PubChem CID117008949
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile
SMILESN#Cc1ccccc1N1CC(CN)OCC1=O
InChIInChI=1S/C12H13N3O2/c13-5-9-3-1-2-4-11(9)15-7-10(6-14)17-8-12(15)16/h1-4,10H,6-8,14H2
InChIKeyYYRSBSMTFTVRMN-UHFFFAOYSA-N
XLogP0.25
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]morpholin-3-one
CID 115060288
6-(hydroxymethyl)-4-(2-hydroxyphenyl)morpholin-3-one
CID 115067566
1-(2-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718987
6-(2-hydroxyethyl)-4-(2-hydroxyphenyl)morpholin-3-one
CID 115067675
6-(aminomethyl)-4-(2-methyl-1H-indol-3-yl)morpholin-3-one
CID 116838162
6-(aminomethyl)-4-(2,3,5,6-tetramethylphenyl)morpholin-3-one
CID 116838153
[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677255
1-(2-cyanophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113191716
methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate
CID 117008948
6-(aminomethyl)-4-benzylmorpholin-3-one;hydrochloride
CID 146050632
2-(2-ethylmorpholin-4-yl)benzonitrile
CID 43429873
6-(aminomethyl)-4-(4-propylphenyl)morpholin-3-one
CID 116838147

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile?
The IUPAC name of 2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile (CID 117008949) is 2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile.
What is the SMILES notation for 2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile?
The canonical SMILES for 2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile is N#Cc1ccccc1N1CC(CN)OCC1=O.
What is the InChIKey of 2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile?
The InChIKey is YYRSBSMTFTVRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-5-9-3-1-2-4-11(9)15-7-10(6-14)17-8-12(15)16/h1-4,10H,6-8,14H2.
What are the key properties of 2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile?
2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile has a molecular weight of 231.25 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile is sourced from PubChem (CID 117008949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).