3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile

C14H10BrNO2 — CID 102818046

IUPAC3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(Br)cc(Oc2ccc(CO)cc2)c1
InChIInChI=1S/C14H10BrNO2/c15-12-5-11(8-16)6-14(7-12)18-13-3-1-10(9-17)2-4-13/h1-7,17H,9H2
InChIKeyGLCARCKXMSIJCM-UHFFFAOYSA-N
MW304.14 g/mol
LogP3.61
Rot. Bonds3

About 3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile

3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile (PubChem CID 102818046) has the molecular formula C14H10BrNO2 and a molecular weight of 304.14 g/mol. Its IUPAC name is 3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile
PubChem CID102818046
Molecular FormulaC14H10BrNO2
Molecular Weight304.14 g/mol
Exact Mass302.99
IUPAC Name3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(Br)cc(Oc2ccc(CO)cc2)c1
InChIInChI=1S/C14H10BrNO2/c15-12-5-11(8-16)6-14(7-12)18-13-3-1-10(9-17)2-4-13/h1-7,17H,9H2
InChIKeyGLCARCKXMSIJCM-UHFFFAOYSA-N
XLogP3.61
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile?
The IUPAC name of 3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile (CID 102818046) is 3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile is N#Cc1cc(Br)cc(Oc2ccc(CO)cc2)c1.
What is the InChIKey of 3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile?
The InChIKey is GLCARCKXMSIJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2/c15-12-5-11(8-16)6-14(7-12)18-13-3-1-10(9-17)2-4-13/h1-7,17H,9H2.
What are the key properties of 3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile?
3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile has a molecular weight of 304.14 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile is sourced from PubChem (CID 102818046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).