5-bromo-2-pentan-2-ylbenzonitrile

C12H14BrN — CID 126694842

IUPAC5-bromo-2-pentan-2-ylbenzonitrile
SMILESCCCC(C)c1ccc(Br)cc1C#N
InChIInChI=1S/C12H14BrN/c1-3-4-9(2)12-6-5-11(13)7-10(12)8-14/h5-7,9H,3-4H2,1-2H3
InChIKeyHBLUBRKGNNKJDL-UHFFFAOYSA-N
MW252.15 g/mol
LogP4.22
Rot. Bonds3

About 5-bromo-2-pentan-2-ylbenzonitrile

5-bromo-2-pentan-2-ylbenzonitrile (PubChem CID 126694842) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 5-bromo-2-pentan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2-pentan-2-ylbenzonitrile
PubChem CID126694842
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name5-bromo-2-pentan-2-ylbenzonitrile
SMILESCCCC(C)c1ccc(Br)cc1C#N
InChIInChI=1S/C12H14BrN/c1-3-4-9(2)12-6-5-11(13)7-10(12)8-14/h5-7,9H,3-4H2,1-2H3
InChIKeyHBLUBRKGNNKJDL-UHFFFAOYSA-N
XLogP4.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
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5-bromo-2-(3-methylbutoxy)benzonitrile
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4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
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5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
N-(5-bromo-2-cyanophenyl)-2-propylpentanamide
CID 107798334
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
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2-hexan-2-yl-4-methylbenzonitrile
CID 166735818
4-bromo-2-(butan-2-ylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-pentan-2-ylbenzonitrile?
The IUPAC name of 5-bromo-2-pentan-2-ylbenzonitrile (CID 126694842) is 5-bromo-2-pentan-2-ylbenzonitrile.
What is the SMILES notation for 5-bromo-2-pentan-2-ylbenzonitrile?
The canonical SMILES for 5-bromo-2-pentan-2-ylbenzonitrile is CCCC(C)c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-pentan-2-ylbenzonitrile?
The InChIKey is HBLUBRKGNNKJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-3-4-9(2)12-6-5-11(13)7-10(12)8-14/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 5-bromo-2-pentan-2-ylbenzonitrile?
5-bromo-2-pentan-2-ylbenzonitrile has a molecular weight of 252.15 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-pentan-2-ylbenzonitrile is sourced from PubChem (CID 126694842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).