3-bromo-5-tert-butyl-4-hydroxybenzonitrile

C11H12BrNO — CID 21018

IUPAC3-bromo-5-tert-butyl-4-hydroxybenzonitrile
SMILESCC(C)(C)c1cc(C#N)cc(Br)c1O
InChIInChI=1S/C11H12BrNO/c1-11(2,3)8-4-7(6-13)5-9(12)10(8)14/h4-5,14H,1-3H3
InChIKeyVNGBEYAOVIWICC-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.32
Rot. Bonds

About 3-bromo-5-tert-butyl-4-hydroxybenzonitrile

3-bromo-5-tert-butyl-4-hydroxybenzonitrile (PubChem CID 21018) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-4-hydroxybenzonitrile
PubChem CID21018
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-bromo-5-tert-butyl-4-hydroxybenzonitrile
SMILESCC(C)(C)c1cc(C#N)cc(Br)c1O
InChIInChI=1S/C11H12BrNO/c1-11(2,3)8-4-7(6-13)5-9(12)10(8)14/h4-5,14H,1-3H3
InChIKeyVNGBEYAOVIWICC-UHFFFAOYSA-N
XLogP3.32
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-4,5-dihydroxybenzonitrile
CID 23435284
2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol
CID 2129750
3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile
CID 167328994
3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile
CID 67297974
CID 158661910
CID 158661910
3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile
CID 67297904
3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile
CID 167329088
2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol
CID 86650814
3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254443
3,5-ditert-butylbenzonitrile
CID 3682565
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
6-bromo-4-tert-butyl-3-chloro-2-fluorophenol
CID 169256345

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-tert-butyl-4-hydroxybenzonitrile (CID 21018) is 3-bromo-5-tert-butyl-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-tert-butyl-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-tert-butyl-4-hydroxybenzonitrile is CC(C)(C)c1cc(C#N)cc(Br)c1O.
What is the InChIKey of 3-bromo-5-tert-butyl-4-hydroxybenzonitrile?
The InChIKey is VNGBEYAOVIWICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-11(2,3)8-4-7(6-13)5-9(12)10(8)14/h4-5,14H,1-3H3.
What are the key properties of 3-bromo-5-tert-butyl-4-hydroxybenzonitrile?
3-bromo-5-tert-butyl-4-hydroxybenzonitrile has a molecular weight of 254.13 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-4-hydroxybenzonitrile is sourced from PubChem (CID 21018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).