[4-cyano-2-(methoxymethoxy)phenyl]boronic acid

C9H10BNO4 — CID 170993970

IUPAC[4-cyano-2-(methoxymethoxy)phenyl]boronic acid
SMILESCOCOc1cc(C#N)ccc1B(O)O
InChIInChI=1S/C9H10BNO4/c1-14-6-15-9-4-7(5-11)2-3-8(9)10(12)13/h2-4,12-13H,6H2,1H3
InChIKeyKUMJNKZXAQJXOI-UHFFFAOYSA-N
MW206.99 g/mol
LogP-0.78
Rot. Bonds4

About [4-cyano-2-(methoxymethoxy)phenyl]boronic acid

[4-cyano-2-(methoxymethoxy)phenyl]boronic acid (PubChem CID 170993970) has the molecular formula C9H10BNO4 and a molecular weight of 206.99 g/mol. Its IUPAC name is [4-cyano-2-(methoxymethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-cyano-2-(methoxymethoxy)phenyl]boronic acid
PubChem CID170993970
Molecular FormulaC9H10BNO4
Molecular Weight206.99 g/mol
Exact Mass207.07
IUPAC Name[4-cyano-2-(methoxymethoxy)phenyl]boronic acid
SMILESCOCOc1cc(C#N)ccc1B(O)O
InChIInChI=1S/C9H10BNO4/c1-14-6-15-9-4-7(5-11)2-3-8(9)10(12)13/h2-4,12-13H,6H2,1H3
InChIKeyKUMJNKZXAQJXOI-UHFFFAOYSA-N
XLogP-0.78
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.99
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(methoxymethoxy)-2-propoxyphenyl]boronic acid
CID 141056028
4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile
CID 73449993
(4-cyano-2-methoxyphenoxy)boronic acid
CID 153409326
[5-methoxy-2-(methoxymethoxy)phenyl]boronic acid
CID 112694276
(4-cyano-2-propan-2-ylphenyl)boronic acid
CID 156667086
3-[3-(methoxymethoxy)-4-methylphenyl]prop-2-yn-1-ol
CID 11469808
[2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid
CID 164891744
(4-cyano-2-methoxyphenyl)borinic acid
CID 144769726
4-acetyl-3-methoxybenzonitrile
CID 70047109
4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]benzonitrile
CID 57430908
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
4-hydroxy-3-propoxybenzonitrile
CID 142309388

Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-(methoxymethoxy)phenyl]boronic acid?
The IUPAC name of [4-cyano-2-(methoxymethoxy)phenyl]boronic acid (CID 170993970) is [4-cyano-2-(methoxymethoxy)phenyl]boronic acid.
What is the SMILES notation for [4-cyano-2-(methoxymethoxy)phenyl]boronic acid?
The canonical SMILES for [4-cyano-2-(methoxymethoxy)phenyl]boronic acid is COCOc1cc(C#N)ccc1B(O)O.
What is the InChIKey of [4-cyano-2-(methoxymethoxy)phenyl]boronic acid?
The InChIKey is KUMJNKZXAQJXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO4/c1-14-6-15-9-4-7(5-11)2-3-8(9)10(12)13/h2-4,12-13H,6H2,1H3.
What are the key properties of [4-cyano-2-(methoxymethoxy)phenyl]boronic acid?
[4-cyano-2-(methoxymethoxy)phenyl]boronic acid has a molecular weight of 206.99 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-(methoxymethoxy)phenyl]boronic acid is sourced from PubChem (CID 170993970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).