3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile

C17H16BrNO — CID 167328994

IUPAC3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile
SMILESCC(C)(C)c1ccc(-c2cc(C#N)cc(Br)c2O)cc1
InChIInChI=1S/C17H16BrNO/c1-17(2,3)13-6-4-12(5-7-13)14-8-11(10-19)9-15(18)16(14)20/h4-9,20H,1-3H3
InChIKeyNZJXRVFMWKKGPV-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.99
Rot. Bonds1

About 3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile

3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile (PubChem CID 167328994) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile
PubChem CID167328994
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile
SMILESCC(C)(C)c1ccc(-c2cc(C#N)cc(Br)c2O)cc1
InChIInChI=1S/C17H16BrNO/c1-17(2,3)13-6-4-12(5-7-13)14-8-11(10-19)9-15(18)16(14)20/h4-9,20H,1-3H3
InChIKeyNZJXRVFMWKKGPV-UHFFFAOYSA-N
XLogP4.99
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-(4-ethenylphenyl)-4-hydroxybenzonitrile
CID 167329082
3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile
CID 167329125
3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile
CID 167329088
3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
CID 167329094
3-bromo-5-tert-butyl-4-hydroxybenzonitrile
CID 21018
3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile
CID 167329027
3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile
CID 167329048
5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile
CID 167329103
3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile
CID 167329011
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile (CID 167328994) is 3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile is CC(C)(C)c1ccc(-c2cc(C#N)cc(Br)c2O)cc1.
What is the InChIKey of 3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile?
The InChIKey is NZJXRVFMWKKGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-17(2,3)13-6-4-12(5-7-13)14-8-11(10-19)9-15(18)16(14)20/h4-9,20H,1-3H3.
What are the key properties of 3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile?
3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile has a molecular weight of 330.23 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 167328994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).