(4-cyano-2-methoxyphenoxy)boronic acid

C8H8BNO4 — CID 153409326

IUPAC(4-cyano-2-methoxyphenoxy)boronic acid
SMILESCOc1cc(C#N)ccc1OB(O)O
InChIInChI=1S/C8H8BNO4/c1-13-8-4-6(5-10)2-3-7(8)14-9(11)12/h2-4,11-12H,1H3
InChIKeyQGHOHFLJRHMCQQ-UHFFFAOYSA-N
MW192.97 g/mol
LogP-0.08
Rot. Bonds3

About (4-cyano-2-methoxyphenoxy)boronic acid

(4-cyano-2-methoxyphenoxy)boronic acid (PubChem CID 153409326) has the molecular formula C8H8BNO4 and a molecular weight of 192.97 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenoxy)boronic acid.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenoxy)boronic acid
PubChem CID153409326
Molecular FormulaC8H8BNO4
Molecular Weight192.97 g/mol
Exact Mass193.05
IUPAC Name(4-cyano-2-methoxyphenoxy)boronic acid
SMILESCOc1cc(C#N)ccc1OB(O)O
InChIInChI=1S/C8H8BNO4/c1-13-8-4-6(5-10)2-3-7(8)14-9(11)12/h2-4,11-12H,1H3
InChIKeyQGHOHFLJRHMCQQ-UHFFFAOYSA-N
XLogP-0.08
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.97
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-fluorophenoxy)boronic acid
CID 142767760
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
3-ethenoxy-4-methoxybenzonitrile
CID 45091196
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
(4-cyano-2-methoxyphenyl)borinic acid
CID 144769726
2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
CID 114992062
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
4-acetyl-3-methoxybenzonitrile
CID 70047109
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile
CID 103065911

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenoxy)boronic acid?
The IUPAC name of (4-cyano-2-methoxyphenoxy)boronic acid (CID 153409326) is (4-cyano-2-methoxyphenoxy)boronic acid.
What is the SMILES notation for (4-cyano-2-methoxyphenoxy)boronic acid?
The canonical SMILES for (4-cyano-2-methoxyphenoxy)boronic acid is COc1cc(C#N)ccc1OB(O)O.
What is the InChIKey of (4-cyano-2-methoxyphenoxy)boronic acid?
The InChIKey is QGHOHFLJRHMCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO4/c1-13-8-4-6(5-10)2-3-7(8)14-9(11)12/h2-4,11-12H,1H3.
What are the key properties of (4-cyano-2-methoxyphenoxy)boronic acid?
(4-cyano-2-methoxyphenoxy)boronic acid has a molecular weight of 192.97 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenoxy)boronic acid is sourced from PubChem (CID 153409326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).