3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile

C11H11N3O — CID 57165777

IUPAC3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cccc(C2=CC(CN)ON2)c1
InChIInChI=1S/C11H11N3O/c12-6-8-2-1-3-9(4-8)11-5-10(7-13)15-14-11/h1-5,10,14H,7,13H2
InChIKeyBKDYOKSUDQFDAQ-UHFFFAOYSA-N
MW201.23 g/mol
LogP0.76
Rot. Bonds2

About 3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile

3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile (PubChem CID 57165777) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
PubChem CID57165777
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cccc(C2=CC(CN)ON2)c1
InChIInChI=1S/C11H11N3O/c12-6-8-2-1-3-9(4-8)11-5-10(7-13)15-14-11/h1-5,10,14H,7,13H2
InChIKeyBKDYOKSUDQFDAQ-UHFFFAOYSA-N
XLogP0.76
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91220190
3-[(Cyclopentyloxyamino)methyl]-4-fluorobenzonitrile
CID 83229195
3-[(Cyclopentyloxyamino)methyl]-5-fluorobenzonitrile
CID 83235190
5-[(Cyclopentyloxyamino)methyl]-2-fluorobenzonitrile
CID 107880401
3-[(Cyclopentyloxyamino)methyl]-2-fluorobenzonitrile
CID 113919429
3-[5-(Azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 57012708
2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
CID 57036077
3-[5-(Hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 57065536
5-Ethenyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57123992
(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)methanamine
CID 57170219
4-(2,5-Dihydro-1,2-oxazol-3-yl)benzonitrile
CID 57240771
3-[1-(Methoxyamino)ethenyl]benzonitrile
CID 57324231

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile (CID 57165777) is 3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile is N#Cc1cccc(C2=CC(CN)ON2)c1.
What is the InChIKey of 3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is BKDYOKSUDQFDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c12-6-8-2-1-3-9(4-8)11-5-10(7-13)15-14-11/h1-5,10,14H,7,13H2.
What are the key properties of 3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 201.23 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 57165777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).