5-bromo-2-(hydroxymethyl)benzonitrile

C8H6BrNO — CID 91883254

IUPAC5-bromo-2-(hydroxymethyl)benzonitrile
SMILESN#Cc1cc(Br)ccc1CO
InChIInChI=1S/C8H6BrNO/c9-8-2-1-6(5-11)7(3-8)4-10/h1-3,11H,5H2
InChIKeyKGISXIMEYMWFQE-UHFFFAOYSA-N
MW212.05 g/mol
LogP1.81
Rot. Bonds1

About 5-bromo-2-(hydroxymethyl)benzonitrile

5-bromo-2-(hydroxymethyl)benzonitrile (PubChem CID 91883254) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 5-bromo-2-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(hydroxymethyl)benzonitrile
PubChem CID91883254
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name5-bromo-2-(hydroxymethyl)benzonitrile
SMILESN#Cc1cc(Br)ccc1CO
InChIInChI=1S/C8H6BrNO/c9-8-2-1-6(5-11)7(3-8)4-10/h1-3,11H,5H2
InChIKeyKGISXIMEYMWFQE-UHFFFAOYSA-N
XLogP1.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-(hydroxymethyl)benzonitrile
CID 91883278
5-bromo-2-(sulfanylmethyl)benzonitrile
CID 91874411
5-bromo-2-(methylsulfonylmethyl)benzonitrile
CID 130559972
2-(hydroxymethyl)-5-methylsulfanylbenzonitrile
CID 91881430
5-hydrazinyl-2-(hydroxymethyl)benzonitrile
CID 118807677
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761
5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 114895154
3-(4-bromo-2-cyanophenyl)propyl acetate
CID 22503381
5-bromo-2-(piperidin-4-ylmethyl)benzonitrile
CID 84811541
2-[5-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131551945
azane;4-bromo-2-hydroxybenzonitrile
CID 135147435
tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144863027

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(hydroxymethyl)benzonitrile?
The IUPAC name of 5-bromo-2-(hydroxymethyl)benzonitrile (CID 91883254) is 5-bromo-2-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(hydroxymethyl)benzonitrile?
The canonical SMILES for 5-bromo-2-(hydroxymethyl)benzonitrile is N#Cc1cc(Br)ccc1CO.
What is the InChIKey of 5-bromo-2-(hydroxymethyl)benzonitrile?
The InChIKey is KGISXIMEYMWFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-8-2-1-6(5-11)7(3-8)4-10/h1-3,11H,5H2.
What are the key properties of 5-bromo-2-(hydroxymethyl)benzonitrile?
5-bromo-2-(hydroxymethyl)benzonitrile has a molecular weight of 212.05 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 91883254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).