acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile

C16H14BrNO4 — CID 175073822

IUPACacetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
SMILESCC(=O)O.N#Cc1ccc(Oc2ccc(Br)c(CO)c2)cc1
InChIInChI=1S/C14H10BrNO2.C2H4O2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12;1-2(3)4/h1-7,17H,9H2;1H3,(H,3,4)
InChIKeySQYXWXRGFAAWHU-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.70
Rot. Bonds3

About acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile

acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile (PubChem CID 175073822) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Nameacetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
PubChem CID175073822
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Nameacetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
SMILESCC(=O)O.N#Cc1ccc(Oc2ccc(Br)c(CO)c2)cc1
InChIInChI=1S/C14H10BrNO2.C2H4O2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12;1-2(3)4/h1-7,17H,9H2;1H3,(H,3,4)
InChIKeySQYXWXRGFAAWHU-UHFFFAOYSA-N
XLogP3.70
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
CID 165180431
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 66738468
(2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169433544
[2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate
CID 175674958
4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
CID 114846043
[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid
CID 155775187
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
CID 77076218
3-(2-bromo-5-cyanophenyl)propanoic acid
CID 130822902
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile?
The IUPAC name of acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile (CID 175073822) is acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile.
What is the SMILES notation for acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile?
The canonical SMILES for acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile is CC(=O)O.N#Cc1ccc(Oc2ccc(Br)c(CO)c2)cc1.
What is the InChIKey of acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile?
The InChIKey is SQYXWXRGFAAWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2.C2H4O2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12;1-2(3)4/h1-7,17H,9H2;1H3,(H,3,4).
What are the key properties of acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile?
acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile has a molecular weight of 364.20 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile is sourced from PubChem (CID 175073822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).