4-bromo-5-hydroxy-2-methylbenzonitrile

C8H6BrNO — CID 131314645

IUPAC4-bromo-5-hydroxy-2-methylbenzonitrile
SMILESCc1cc(Br)c(O)cc1C#N
InChIInChI=1S/C8H6BrNO/c1-5-2-7(9)8(11)3-6(5)4-10/h2-3,11H,1H3
InChIKeyPHHISVAPKMTRLR-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.33
Rot. Bonds

About 4-bromo-5-hydroxy-2-methylbenzonitrile

4-bromo-5-hydroxy-2-methylbenzonitrile (PubChem CID 131314645) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 4-bromo-5-hydroxy-2-methylbenzonitrile.

Molecular Properties

Compound Name4-bromo-5-hydroxy-2-methylbenzonitrile
PubChem CID131314645
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name4-bromo-5-hydroxy-2-methylbenzonitrile
SMILESCc1cc(Br)c(O)cc1C#N
InChIInChI=1S/C8H6BrNO/c1-5-2-7(9)8(11)3-6(5)4-10/h2-3,11H,1H3
InChIKeyPHHISVAPKMTRLR-UHFFFAOYSA-N
XLogP2.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,5-dimethylbenzonitrile
CID 56604249
2,4-dibromo-5-hydroxybenzonitrile
CID 131338627
5-bromo-2-hydroxy-4-methylbenzonitrile
CID 67186294
2-acetyl-4-bromo-5-hydroxybenzonitrile
CID 171003376
4-tert-butyl-5-hydroxy-2-methylbenzonitrile
CID 117281522
5-bromo-2-fluoro-4-hydroxybenzonitrile
CID 90427411
5-bromo-4-chloro-2-methylbenzonitrile
CID 131441428
5-bromo-2-cyano-4-hydroxybenzoic acid
CID 121227775
2,4-dibromo-5-methylbenzonitrile
CID 12580552
5-bromo-4-isocyano-2-methylbenzonitrile
CID 140759937
2-chloro-4-hydroxy-5-methylbenzonitrile;ethane
CID 145267621
2-amino-5-hydroxy-4-methylbenzonitrile;ethane
CID 143940980

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-hydroxy-2-methylbenzonitrile?
The IUPAC name of 4-bromo-5-hydroxy-2-methylbenzonitrile (CID 131314645) is 4-bromo-5-hydroxy-2-methylbenzonitrile.
What is the SMILES notation for 4-bromo-5-hydroxy-2-methylbenzonitrile?
The canonical SMILES for 4-bromo-5-hydroxy-2-methylbenzonitrile is Cc1cc(Br)c(O)cc1C#N.
What is the InChIKey of 4-bromo-5-hydroxy-2-methylbenzonitrile?
The InChIKey is PHHISVAPKMTRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c1-5-2-7(9)8(11)3-6(5)4-10/h2-3,11H,1H3.
What are the key properties of 4-bromo-5-hydroxy-2-methylbenzonitrile?
4-bromo-5-hydroxy-2-methylbenzonitrile has a molecular weight of 212.05 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-hydroxy-2-methylbenzonitrile is sourced from PubChem (CID 131314645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).