2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile

C14H14BrN3O — CID 114881173

IUPAC2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile
SMILESCc1noc(C)c1C(C)Nc1cccc(Br)c1C#N
InChIInChI=1S/C14H14BrN3O/c1-8(14-9(2)18-19-10(14)3)17-13-6-4-5-12(15)11(13)7-16/h4-6,8,17H,1-3H3
InChIKeyVFKIVNOAHMCILT-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.10
Rot. Bonds3

About 2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile

2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile (PubChem CID 114881173) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile
PubChem CID114881173
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile
SMILESCc1noc(C)c1C(C)Nc1cccc(Br)c1C#N
InChIInChI=1S/C14H14BrN3O/c1-8(14-9(2)18-19-10(14)3)17-13-6-4-5-12(15)11(13)7-16/h4-6,8,17H,1-3H3
InChIKeyVFKIVNOAHMCILT-UHFFFAOYSA-N
XLogP4.10
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile (CID 114881173) is 2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile is Cc1noc(C)c1C(C)Nc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile?
The InChIKey is VFKIVNOAHMCILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-8(14-9(2)18-19-10(14)3)17-13-6-4-5-12(15)11(13)7-16/h4-6,8,17H,1-3H3.
What are the key properties of 2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile?
2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile has a molecular weight of 320.19 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 114881173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).