(3-chloro-4-cyanophenoxy)boronic acid

C7H5BClNO3 — CID 142717961

IUPAC(3-chloro-4-cyanophenoxy)boronic acid
SMILESN#Cc1ccc(OB(O)O)cc1Cl
InChIInChI=1S/C7H5BClNO3/c9-7-3-6(13-8(11)12)2-1-5(7)4-10/h1-3,11-12H
InChIKeyZDBDECCNTPWDPI-UHFFFAOYSA-N
MW197.39 g/mol
LogP0.56
Rot. Bonds2

About (3-chloro-4-cyanophenoxy)boronic acid

(3-chloro-4-cyanophenoxy)boronic acid (PubChem CID 142717961) has the molecular formula C7H5BClNO3 and a molecular weight of 197.39 g/mol. Its IUPAC name is (3-chloro-4-cyanophenoxy)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-cyanophenoxy)boronic acid
PubChem CID142717961
Molecular FormulaC7H5BClNO3
Molecular Weight197.39 g/mol
Exact Mass197.01
IUPAC Name(3-chloro-4-cyanophenoxy)boronic acid
SMILESN#Cc1ccc(OB(O)O)cc1Cl
InChIInChI=1S/C7H5BClNO3/c9-7-3-6(13-8(11)12)2-1-5(7)4-10/h1-3,11-12H
InChIKeyZDBDECCNTPWDPI-UHFFFAOYSA-N
XLogP0.56
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.39
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
2-chloro-4-ethenoxybenzonitrile
CID 130564228
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
(3-cyano-4-propan-2-yloxyphenoxy)boronic acid
CID 142790559
[4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid
CID 142717957
4-(4-aminophenoxy)-2-chlorobenzonitrile
CID 62945049
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632
2-chloro-4-(7-hydroxynaphthalen-2-yl)oxybenzonitrile
CID 62944406
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
[4-cyano-3-(cycloheptylamino)phenoxy]boronic acid
CID 142717954
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
CID 106438469
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-cyanophenoxy)boronic acid?
The IUPAC name of (3-chloro-4-cyanophenoxy)boronic acid (CID 142717961) is (3-chloro-4-cyanophenoxy)boronic acid.
What is the SMILES notation for (3-chloro-4-cyanophenoxy)boronic acid?
The canonical SMILES for (3-chloro-4-cyanophenoxy)boronic acid is N#Cc1ccc(OB(O)O)cc1Cl.
What is the InChIKey of (3-chloro-4-cyanophenoxy)boronic acid?
The InChIKey is ZDBDECCNTPWDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClNO3/c9-7-3-6(13-8(11)12)2-1-5(7)4-10/h1-3,11-12H.
What are the key properties of (3-chloro-4-cyanophenoxy)boronic acid?
(3-chloro-4-cyanophenoxy)boronic acid has a molecular weight of 197.39 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-cyanophenoxy)boronic acid is sourced from PubChem (CID 142717961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).