3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile

C10H11BrN2O — CID 11010545

IUPAC3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccncc1Br
InChIInChI=1S/C10H11BrN2O/c1-10(2,6-12)9(14)7-3-4-13-5-8(7)11/h3-5,9,14H,1-2H3
InChIKeyZOGVOOCVCJGWPZ-UHFFFAOYSA-N
MW255.12 g/mol
LogP2.43
Rot. Bonds2

About 3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile

3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 11010545) has the molecular formula C10H11BrN2O and a molecular weight of 255.12 g/mol. Its IUPAC name is 3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID11010545
Molecular FormulaC10H11BrN2O
Molecular Weight255.12 g/mol
Exact Mass254.01
IUPAC Name3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccncc1Br
InChIInChI=1S/C10H11BrN2O/c1-10(2,6-12)9(14)7-3-4-13-5-8(7)11/h3-5,9,14H,1-2H3
InChIKeyZOGVOOCVCJGWPZ-UHFFFAOYSA-N
XLogP2.43
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-pyridinyl)-2-methylpropanenitrile
CID 84789916
3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137347
(3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 124511496
2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile
CID 130544089
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137072
1-(3-bromo-4-pyridinyl)decan-1-ol
CID 151141391
4-bromo-3-(1,1-difluoroethyl)pyridine
CID 131700018
3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 114867065
3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol
CID 107771144
3-bromo-4-(1-ethoxyethyl)pyridine
CID 71104941
3-tert-butyl-4-propan-2-ylpyridine
CID 59734411
3-hydroxy-2,2-dimethyl-3-(2-methylquinolin-4-yl)propanenitrile
CID 79234976

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 11010545) is 3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)C(O)c1ccncc1Br.
What is the InChIKey of 3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is ZOGVOOCVCJGWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-10(2,6-12)9(14)7-3-4-13-5-8(7)11/h3-5,9,14H,1-2H3.
What are the key properties of 3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 255.12 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 11010545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).