(3-methyl-4-morpholin-4-ylphenyl)boronic acid

C11H16BNO3 — CID 56972862

IUPAC(3-methyl-4-morpholin-4-ylphenyl)boronic acid
SMILESCc1cc(B(O)O)ccc1N1CCOCC1
InChIInChI=1S/C11H16BNO3/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-16-7-5-13/h2-3,8,14-15H,4-7H2,1H3
InChIKeySPIHCTVLDYDVCE-UHFFFAOYSA-N
MW221.07 g/mol
LogP-0.49
Rot. Bonds2

About (3-methyl-4-morpholin-4-ylphenyl)boronic acid

(3-methyl-4-morpholin-4-ylphenyl)boronic acid (PubChem CID 56972862) has the molecular formula C11H16BNO3 and a molecular weight of 221.07 g/mol. Its IUPAC name is (3-methyl-4-morpholin-4-ylphenyl)boronic acid.

Molecular Properties

Compound Name(3-methyl-4-morpholin-4-ylphenyl)boronic acid
PubChem CID56972862
Molecular FormulaC11H16BNO3
Molecular Weight221.07 g/mol
Exact Mass221.12
IUPAC Name(3-methyl-4-morpholin-4-ylphenyl)boronic acid
SMILESCc1cc(B(O)O)ccc1N1CCOCC1
InChIInChI=1S/C11H16BNO3/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-16-7-5-13/h2-3,8,14-15H,4-7H2,1H3
InChIKeySPIHCTVLDYDVCE-UHFFFAOYSA-N
XLogP-0.49
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-morpholin-4-ylphenyl)boronic acid?
The IUPAC name of (3-methyl-4-morpholin-4-ylphenyl)boronic acid (CID 56972862) is (3-methyl-4-morpholin-4-ylphenyl)boronic acid.
What is the SMILES notation for (3-methyl-4-morpholin-4-ylphenyl)boronic acid?
The canonical SMILES for (3-methyl-4-morpholin-4-ylphenyl)boronic acid is Cc1cc(B(O)O)ccc1N1CCOCC1.
What is the InChIKey of (3-methyl-4-morpholin-4-ylphenyl)boronic acid?
The InChIKey is SPIHCTVLDYDVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO3/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-16-7-5-13/h2-3,8,14-15H,4-7H2,1H3.
What are the key properties of (3-methyl-4-morpholin-4-ylphenyl)boronic acid?
(3-methyl-4-morpholin-4-ylphenyl)boronic acid has a molecular weight of 221.07 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-morpholin-4-ylphenyl)boronic acid is sourced from PubChem (CID 56972862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).