3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile

C10H13BrN2S — CID 116955696

IUPAC3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile
SMILESCNC(c1ccc(Br)s1)C(C)(C)C#N
InChIInChI=1S/C10H13BrN2S/c1-10(2,6-12)9(13-3)7-4-5-8(11)14-7/h4-5,9,13H,1-3H3
InChIKeyIGSCTOPGGSKNOE-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.32
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile

3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile (PubChem CID 116955696) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile
PubChem CID116955696
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile
SMILESCNC(c1ccc(Br)s1)C(C)(C)C#N
InChIInChI=1S/C10H13BrN2S/c1-10(2,6-12)9(13-3)7-4-5-8(11)14-7/h4-5,9,13H,1-3H3
InChIKeyIGSCTOPGGSKNOE-UHFFFAOYSA-N
XLogP3.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile?
The IUPAC name of 3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile (CID 116955696) is 3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile is CNC(c1ccc(Br)s1)C(C)(C)C#N.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile?
The InChIKey is IGSCTOPGGSKNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-10(2,6-12)9(13-3)7-4-5-8(11)14-7/h4-5,9,13H,1-3H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile?
3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile has a molecular weight of 273.20 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile is sourced from PubChem (CID 116955696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).