4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile

C11H9N3O — CID 65239471

IUPAC4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2oncc2CN)cc1
InChIInChI=1S/C11H9N3O/c12-5-8-1-3-9(4-2-8)11-10(6-13)7-14-15-11/h1-4,7H,6,13H2
InChIKeyIHGYWQHDGQTWLY-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.67
Rot. Bonds2

About 4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile

4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile (PubChem CID 65239471) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile
PubChem CID65239471
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2oncc2CN)cc1
InChIInChI=1S/C11H9N3O/c12-5-8-1-3-9(4-2-8)11-10(6-13)7-14-15-11/h1-4,7H,6,13H2
InChIKeyIHGYWQHDGQTWLY-UHFFFAOYSA-N
XLogP1.67
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile?
The IUPAC name of 4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile (CID 65239471) is 4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile is N#Cc1ccc(-c2oncc2CN)cc1.
What is the InChIKey of 4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile?
The InChIKey is IHGYWQHDGQTWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c12-5-8-1-3-9(4-2-8)11-10(6-13)7-14-15-11/h1-4,7H,6,13H2.
What are the key properties of 4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile?
4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile has a molecular weight of 199.21 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-1,2-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 65239471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).