3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile

C11H8BrN3O — CID 106417718

IUPAC3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCc2ccno2)c1
InChIInChI=1S/C11H8BrN3O/c12-9-3-8(6-13)4-10(5-9)14-7-11-1-2-15-16-11/h1-5,14H,7H2
InChIKeyYHCMLCVOUDTTKJ-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.92
Rot. Bonds3

About 3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile

3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile (PubChem CID 106417718) has the molecular formula C11H8BrN3O and a molecular weight of 278.11 g/mol. Its IUPAC name is 3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
PubChem CID106417718
Molecular FormulaC11H8BrN3O
Molecular Weight278.11 g/mol
Exact Mass276.99
IUPAC Name3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCc2ccno2)c1
InChIInChI=1S/C11H8BrN3O/c12-9-3-8(6-13)4-10(5-9)14-7-11-1-2-15-16-11/h1-5,14H,7H2
InChIKeyYHCMLCVOUDTTKJ-UHFFFAOYSA-N
XLogP2.92
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
CID 106417672
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3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
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CID 102816035
3-bromo-5-(2-cyclopentylethylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile (CID 106417718) is 3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile is N#Cc1cc(Br)cc(NCc2ccno2)c1.
What is the InChIKey of 3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile?
The InChIKey is YHCMLCVOUDTTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O/c12-9-3-8(6-13)4-10(5-9)14-7-11-1-2-15-16-11/h1-5,14H,7H2.
What are the key properties of 3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile?
3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile has a molecular weight of 278.11 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 106417718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).