4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile

C9H5BrN2OS — CID 116859130

IUPAC4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile
SMILESCc1ccsc1-c1onc(C#N)c1Br
InChIInChI=1S/C9H5BrN2OS/c1-5-2-3-14-9(5)8-7(10)6(4-11)12-13-8/h2-3H,1H3
InChIKeyDKEWMWKZFVBYOP-UHFFFAOYSA-N
MW269.12 g/mol
LogP3.35
Rot. Bonds1

About 4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile

4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile (PubChem CID 116859130) has the molecular formula C9H5BrN2OS and a molecular weight of 269.12 g/mol. Its IUPAC name is 4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile
PubChem CID116859130
Molecular FormulaC9H5BrN2OS
Molecular Weight269.12 g/mol
Exact Mass267.93
IUPAC Name4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile
SMILESCc1ccsc1-c1onc(C#N)c1Br
InChIInChI=1S/C9H5BrN2OS/c1-5-2-3-14-9(5)8-7(10)6(4-11)12-13-8/h2-3H,1H3
InChIKeyDKEWMWKZFVBYOP-UHFFFAOYSA-N
XLogP3.35
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile (CID 116859130) is 4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile is Cc1ccsc1-c1onc(C#N)c1Br.
What is the InChIKey of 4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile?
The InChIKey is DKEWMWKZFVBYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2OS/c1-5-2-3-14-9(5)8-7(10)6(4-11)12-13-8/h2-3H,1H3.
What are the key properties of 4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile?
4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile has a molecular weight of 269.12 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116859130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).