2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile

C9H11BrN2S — CID 102843213

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile
SMILESCc1sc(C(C#N)N(C)C)cc1Br
InChIInChI=1S/C9H11BrN2S/c1-6-7(10)4-9(13-6)8(5-11)12(2)3/h4,8H,1-3H3
InChIKeyVDTMYGBMOAMWNJ-UHFFFAOYSA-N
MW259.17 g/mol
LogP2.95
Rot. Bonds2

About 2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile

2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile (PubChem CID 102843213) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile
PubChem CID102843213
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile
SMILESCc1sc(C(C#N)N(C)C)cc1Br
InChIInChI=1S/C9H11BrN2S/c1-6-7(10)4-9(13-6)8(5-11)12(2)3/h4,8H,1-3H3
InChIKeyVDTMYGBMOAMWNJ-UHFFFAOYSA-N
XLogP2.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
CID 102843700
2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile
CID 102845241
2-(4-bromo-5-methylthiophen-2-yl)-2-trimethylsilyloxyacetonitrile
CID 102842223
2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile
CID 102843232
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile
CID 102840088
3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-methylthiophene
CID 103514682
2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile
CID 102840148
1-(4-bromo-5-methylthiophen-2-yl)-3-methylpentan-1-amine
CID 102827028
2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-N,N-dimethylacetamide
CID 102844189
2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile
CID 102840176
2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile
CID 102840453

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile (CID 102843213) is 2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile is Cc1sc(C(C#N)N(C)C)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile?
The InChIKey is VDTMYGBMOAMWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c1-6-7(10)4-9(13-6)8(5-11)12(2)3/h4,8H,1-3H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile?
2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile has a molecular weight of 259.17 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile is sourced from PubChem (CID 102843213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).