2-(3-bromothiophene-2-carbonyl)propanedinitrile

C8H3BrN2OS — CID 79169765

IUPAC2-(3-bromothiophene-2-carbonyl)propanedinitrile
SMILESN#CC(C#N)C(=O)c1sccc1Br
InChIInChI=1S/C8H3BrN2OS/c9-6-1-2-13-8(6)7(12)5(3-10)4-11/h1-2,5H
InChIKeyDJEXTLFZCISYKO-UHFFFAOYSA-N
MW255.10 g/mol
LogP2.36
Rot. Bonds2

About 2-(3-bromothiophene-2-carbonyl)propanedinitrile

2-(3-bromothiophene-2-carbonyl)propanedinitrile (PubChem CID 79169765) has the molecular formula C8H3BrN2OS and a molecular weight of 255.10 g/mol. Its IUPAC name is 2-(3-bromothiophene-2-carbonyl)propanedinitrile.

Molecular Properties

Compound Name2-(3-bromothiophene-2-carbonyl)propanedinitrile
PubChem CID79169765
Molecular FormulaC8H3BrN2OS
Molecular Weight255.10 g/mol
Exact Mass253.91
IUPAC Name2-(3-bromothiophene-2-carbonyl)propanedinitrile
SMILESN#CC(C#N)C(=O)c1sccc1Br
InChIInChI=1S/C8H3BrN2OS/c9-6-1-2-13-8(6)7(12)5(3-10)4-11/h1-2,5H
InChIKeyDJEXTLFZCISYKO-UHFFFAOYSA-N
XLogP2.36
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromothiophen-2-yl)-2-hydroxypropan-1-one
CID 103451476
3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile
CID 63797408
(2R)-2-amino-1-(3-bromothiophen-2-yl)propan-1-one
CID 96896773
1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
CID 103453115
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688
1-(3-bromothiophen-2-yl)-2-hydroxy-2-phenylethanone
CID 103458210
3-bromothiophene-2-carbonyl chloride
CID 2797569
3-bromo-N-(3-cyanothiophen-2-yl)thiophene-2-carboxamide
CID 60778072
1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one
CID 116708553
2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
CID 90371019
3-bromo-N-hydroxythiophene-2-carboxamide;hydrochloride
CID 88521756
1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone
CID 116751377

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophene-2-carbonyl)propanedinitrile?
The IUPAC name of 2-(3-bromothiophene-2-carbonyl)propanedinitrile (CID 79169765) is 2-(3-bromothiophene-2-carbonyl)propanedinitrile.
What is the SMILES notation for 2-(3-bromothiophene-2-carbonyl)propanedinitrile?
The canonical SMILES for 2-(3-bromothiophene-2-carbonyl)propanedinitrile is N#CC(C#N)C(=O)c1sccc1Br.
What is the InChIKey of 2-(3-bromothiophene-2-carbonyl)propanedinitrile?
The InChIKey is DJEXTLFZCISYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2OS/c9-6-1-2-13-8(6)7(12)5(3-10)4-11/h1-2,5H.
What are the key properties of 2-(3-bromothiophene-2-carbonyl)propanedinitrile?
2-(3-bromothiophene-2-carbonyl)propanedinitrile has a molecular weight of 255.10 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophene-2-carbonyl)propanedinitrile is sourced from PubChem (CID 79169765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).