3-bromo-5-(hydroxymethyl)benzonitrile

C8H6BrNO — CID 67300287

IUPAC3-bromo-5-(hydroxymethyl)benzonitrile
SMILESN#Cc1cc(Br)cc(CO)c1
InChIInChI=1S/C8H6BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,11H,5H2
InChIKeyNDZGRXPTEKVBMA-UHFFFAOYSA-N
MW212.05 g/mol
LogP1.81
Rot. Bonds1

About 3-bromo-5-(hydroxymethyl)benzonitrile

3-bromo-5-(hydroxymethyl)benzonitrile (PubChem CID 67300287) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 3-bromo-5-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(hydroxymethyl)benzonitrile
PubChem CID67300287
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name3-bromo-5-(hydroxymethyl)benzonitrile
SMILESN#Cc1cc(Br)cc(CO)c1
InChIInChI=1S/C8H6BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,11H,5H2
InChIKeyNDZGRXPTEKVBMA-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hydroxymethyl)benzonitrile?
The IUPAC name of 3-bromo-5-(hydroxymethyl)benzonitrile (CID 67300287) is 3-bromo-5-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(hydroxymethyl)benzonitrile?
The canonical SMILES for 3-bromo-5-(hydroxymethyl)benzonitrile is N#Cc1cc(Br)cc(CO)c1.
What is the InChIKey of 3-bromo-5-(hydroxymethyl)benzonitrile?
The InChIKey is NDZGRXPTEKVBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,11H,5H2.
What are the key properties of 3-bromo-5-(hydroxymethyl)benzonitrile?
3-bromo-5-(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 3-bromo-5-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 67300287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).