[4-(1-methylcyclopropyl)phenyl]boronic acid

C10H13BO2 — CID 57416389

IUPAC[4-(1-methylcyclopropyl)phenyl]boronic acid
SMILESCC1(c2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C10H13BO2/c1-10(6-7-10)8-2-4-9(5-3-8)11(12)13/h2-5,12-13H,6-7H2,1H3
InChIKeyBLUOPSLMMGHBDL-UHFFFAOYSA-N
MW176.02 g/mol
LogP0.42
Rot. Bonds2

About [4-(1-methylcyclopropyl)phenyl]boronic acid

[4-(1-methylcyclopropyl)phenyl]boronic acid (PubChem CID 57416389) has the molecular formula C10H13BO2 and a molecular weight of 176.02 g/mol. Its IUPAC name is [4-(1-methylcyclopropyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(1-methylcyclopropyl)phenyl]boronic acid
PubChem CID57416389
Molecular FormulaC10H13BO2
Molecular Weight176.02 g/mol
Exact Mass176.10
IUPAC Name[4-(1-methylcyclopropyl)phenyl]boronic acid
SMILESCC1(c2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C10H13BO2/c1-10(6-7-10)8-2-4-9(5-3-8)11(12)13/h2-5,12-13H,6-7H2,1H3
InChIKeyBLUOPSLMMGHBDL-UHFFFAOYSA-N
XLogP0.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.02
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [4-(1-methylcyclopropyl)phenyl]boronic acid?
The IUPAC name of [4-(1-methylcyclopropyl)phenyl]boronic acid (CID 57416389) is [4-(1-methylcyclopropyl)phenyl]boronic acid.
What is the SMILES notation for [4-(1-methylcyclopropyl)phenyl]boronic acid?
The canonical SMILES for [4-(1-methylcyclopropyl)phenyl]boronic acid is CC1(c2ccc(B(O)O)cc2)CC1.
What is the InChIKey of [4-(1-methylcyclopropyl)phenyl]boronic acid?
The InChIKey is BLUOPSLMMGHBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO2/c1-10(6-7-10)8-2-4-9(5-3-8)11(12)13/h2-5,12-13H,6-7H2,1H3.
What are the key properties of [4-(1-methylcyclopropyl)phenyl]boronic acid?
[4-(1-methylcyclopropyl)phenyl]boronic acid has a molecular weight of 176.02 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylcyclopropyl)phenyl]boronic acid is sourced from PubChem (CID 57416389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).