3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile

C10H11BrN2OS — CID 62052324

IUPAC3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile
SMILESCN(CCC#N)CC(=O)c1sccc1Br
InChIInChI=1S/C10H11BrN2OS/c1-13(5-2-4-12)7-9(14)10-8(11)3-6-15-10/h3,6H,2,5,7H2,1H3
InChIKeyYRPYJMJDYXNQRF-UHFFFAOYSA-N
MW287.18 g/mol
LogP2.54
Rot. Bonds5

About 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile

3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile (PubChem CID 62052324) has the molecular formula C10H11BrN2OS and a molecular weight of 287.18 g/mol. Its IUPAC name is 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile
PubChem CID62052324
Molecular FormulaC10H11BrN2OS
Molecular Weight287.18 g/mol
Exact Mass285.98
IUPAC Name3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile
SMILESCN(CCC#N)CC(=O)c1sccc1Br
InChIInChI=1S/C10H11BrN2OS/c1-13(5-2-4-12)7-9(14)10-8(11)3-6-15-10/h3,6H,2,5,7H2,1H3
InChIKeyYRPYJMJDYXNQRF-UHFFFAOYSA-N
XLogP2.54
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 55170555
3-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 62734954
1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone
CID 54999884
3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile
CID 62052130
1-(3-bromothiophen-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 62050577
2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone
CID 107870487
1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone
CID 63236769
1-(3-bromothiophen-2-yl)-2-[1-methoxypropan-2-yl(methyl)amino]ethanone
CID 61452201
2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
CID 90371019
1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone
CID 43654827
1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone
CID 102632869
1-(3-bromothiophen-2-yl)-2-[ethyl(pyridin-4-ylmethyl)amino]ethanone
CID 62052106

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile (CID 62052324) is 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile is CN(CCC#N)CC(=O)c1sccc1Br.
What is the InChIKey of 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile?
The InChIKey is YRPYJMJDYXNQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2OS/c1-13(5-2-4-12)7-9(14)10-8(11)3-6-15-10/h3,6H,2,5,7H2,1H3.
What are the key properties of 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile?
3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile has a molecular weight of 287.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile is sourced from PubChem (CID 62052324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).