(4-cyano-2-methoxyphenyl)borinic acid

C8H8BNO2 — CID 144769726

IUPAC(4-cyano-2-methoxyphenyl)borinic acid
SMILESCOc1cc(C#N)ccc1BO
InChIInChI=1S/C8H8BNO2/c1-12-8-4-6(5-10)2-3-7(8)9-11/h2-4,9,11H,1H3
InChIKeyIEDACOHTIHIDNV-UHFFFAOYSA-N
MW160.97 g/mol
LogP-0.46
Rot. Bonds2

About (4-cyano-2-methoxyphenyl)borinic acid

(4-cyano-2-methoxyphenyl)borinic acid (PubChem CID 144769726) has the molecular formula C8H8BNO2 and a molecular weight of 160.97 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl)borinic acid.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl)borinic acid
PubChem CID144769726
Molecular FormulaC8H8BNO2
Molecular Weight160.97 g/mol
Exact Mass161.06
IUPAC Name(4-cyano-2-methoxyphenyl)borinic acid
SMILESCOc1cc(C#N)ccc1BO
InChIInChI=1S/C8H8BNO2/c1-12-8-4-6(5-10)2-3-7(8)9-11/h2-4,9,11H,1H3
InChIKeyIEDACOHTIHIDNV-UHFFFAOYSA-N
XLogP-0.46
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.97
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-sulfanylbenzonitrile
CID 4713200
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
(4-cyano-2-methoxyphenoxy)boronic acid
CID 153409326
4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
CID 18424089
4-acetyl-3-methoxybenzonitrile
CID 70047109
4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile
CID 153372839
3-methoxy-4-(3-oxobutyl)benzonitrile
CID 139369658
4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
CID 16659220
3-methoxy-4-(nitrosomethyl)benzonitrile
CID 91455462
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl)borinic acid?
The IUPAC name of (4-cyano-2-methoxyphenyl)borinic acid (CID 144769726) is (4-cyano-2-methoxyphenyl)borinic acid.
What is the SMILES notation for (4-cyano-2-methoxyphenyl)borinic acid?
The canonical SMILES for (4-cyano-2-methoxyphenyl)borinic acid is COc1cc(C#N)ccc1BO.
What is the InChIKey of (4-cyano-2-methoxyphenyl)borinic acid?
The InChIKey is IEDACOHTIHIDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO2/c1-12-8-4-6(5-10)2-3-7(8)9-11/h2-4,9,11H,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl)borinic acid?
(4-cyano-2-methoxyphenyl)borinic acid has a molecular weight of 160.97 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl)borinic acid is sourced from PubChem (CID 144769726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).