2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile

C11H12BrNOS — CID 79990260

IUPAC2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C11H12BrNOS/c1-3-4-8(6-13)10(14)9-5-7(2)11(12)15-9/h5,8H,3-4H2,1-2H3
InChIKeySEICXWJFTCRMHZ-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.94
Rot. Bonds4

About 2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile

2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile (PubChem CID 79990260) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile.

Molecular Properties

Compound Name2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile
PubChem CID79990260
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C11H12BrNOS/c1-3-4-8(6-13)10(14)9-5-7(2)11(12)15-9/h5,8H,3-4H2,1-2H3
InChIKeySEICXWJFTCRMHZ-UHFFFAOYSA-N
XLogP3.94
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(5-methylthiophene-2-carbonyl)pentanenitrile
CID 79405911
2-(2,4,6-trimethylbenzoyl)pentanenitrile
CID 79405591
2-(3-bromo-5-methylbenzoyl)pentanenitrile
CID 104853055
5-bromo-N,4-dimethyl-N-pentan-2-ylthiophene-2-carboxamide
CID 79929208
3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 79977531
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanoic acid
CID 107563587
3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 79990794
5-bromo-4-methylthiophene-2-carbonyl isocyanate
CID 103513021
1-(5-bromo-4-methylthiophen-2-yl)octan-1-one
CID 79997565
5-bromo-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-4-methylthiophene-2-carboxamide
CID 79987861
1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone
CID 81428929
2-amino-1-(5-bromo-4-methylthiophen-2-yl)ethanone
CID 79997206

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile?
The IUPAC name of 2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile (CID 79990260) is 2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile.
What is the SMILES notation for 2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile?
The canonical SMILES for 2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile is CCCC(C#N)C(=O)c1cc(C)c(Br)s1.
What is the InChIKey of 2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile?
The InChIKey is SEICXWJFTCRMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-3-4-8(6-13)10(14)9-5-7(2)11(12)15-9/h5,8H,3-4H2,1-2H3.
What are the key properties of 2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile?
2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile has a molecular weight of 286.19 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile is sourced from PubChem (CID 79990260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).