3-bromo-4-(hydroxymethyl)benzonitrile

C8H6BrNO — CID 53424368

IUPAC3-bromo-4-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(CO)c(Br)c1
InChIInChI=1S/C8H6BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,11H,5H2
InChIKeyLMKVEJWFFPCGJC-UHFFFAOYSA-N
MW212.05 g/mol
LogP1.81
Rot. Bonds1

About 3-bromo-4-(hydroxymethyl)benzonitrile

3-bromo-4-(hydroxymethyl)benzonitrile (PubChem CID 53424368) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 3-bromo-4-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(hydroxymethyl)benzonitrile
PubChem CID53424368
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name3-bromo-4-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(CO)c(Br)c1
InChIInChI=1S/C8H6BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,11H,5H2
InChIKeyLMKVEJWFFPCGJC-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

p-Cyanobenzyl alcohol
CID 160549
2-Bromobenzyl alcohol
CID 72850
3-Bromobenzyl alcohol
CID 85141
1-(3-Bromo-4-methylphenyl)ethan-1-ol
CID 21940332
(2R)-(4-Bromophenyl)(hydroxy)acetonitrile
CID 60145964
(3,5-Dibromo-4-methylphenyl)methanol
CID 60156325
(3-Bromo-4-methylphenyl)methanol
CID 12947381
3-Hydroxy-2-methylene-3-(4-bromophenyl)propanenitrile
CID 11322351
[2-Bromo-4-(trifluoromethyl)phenyl]methanol
CID 2779289
(2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile
CID 11858735
(2-Bromo-4-methylphenyl)methanol
CID 58230529
3-Bromo-5-cyanobenzyl alcohol
CID 67300287

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(hydroxymethyl)benzonitrile?
The IUPAC name of 3-bromo-4-(hydroxymethyl)benzonitrile (CID 53424368) is 3-bromo-4-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(hydroxymethyl)benzonitrile?
The canonical SMILES for 3-bromo-4-(hydroxymethyl)benzonitrile is N#Cc1ccc(CO)c(Br)c1.
What is the InChIKey of 3-bromo-4-(hydroxymethyl)benzonitrile?
The InChIKey is LMKVEJWFFPCGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,11H,5H2.
What are the key properties of 3-bromo-4-(hydroxymethyl)benzonitrile?
3-bromo-4-(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-4-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 53424368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).