(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid

C8H9BN2O3 — CID 174160474

IUPAC(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid
SMILESCc1c[nH]c2ncc(OB(O)O)cc12
InChIInChI=1S/C8H9BN2O3/c1-5-3-10-8-7(5)2-6(4-11-8)14-9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKeyIMQRSHDPWHAEPZ-UHFFFAOYSA-N
MW191.98 g/mol
LogP0.22
Rot. Bonds2

About (3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid

(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid (PubChem CID 174160474) has the molecular formula C8H9BN2O3 and a molecular weight of 191.98 g/mol. Its IUPAC name is (3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid.

Molecular Properties

Compound Name(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid
PubChem CID174160474
Molecular FormulaC8H9BN2O3
Molecular Weight191.98 g/mol
Exact Mass192.07
IUPAC Name(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid
SMILESCc1c[nH]c2ncc(OB(O)O)cc12
InChIInChI=1S/C8H9BN2O3/c1-5-3-10-8-7(5)2-6(4-11-8)14-9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKeyIMQRSHDPWHAEPZ-UHFFFAOYSA-N
XLogP0.22
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.98
LogP ≤ 50.22
H-Bond Donors ≤ 53
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-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid?
The IUPAC name of (3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid (CID 174160474) is (3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid.
What is the SMILES notation for (3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid?
The canonical SMILES for (3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid is Cc1c[nH]c2ncc(OB(O)O)cc12.
What is the InChIKey of (3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid?
The InChIKey is IMQRSHDPWHAEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN2O3/c1-5-3-10-8-7(5)2-6(4-11-8)14-9(12)13/h2-4,12-13H,1H3,(H,10,11).
What are the key properties of (3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid?
(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid has a molecular weight of 191.98 g/mol, XLogP of 0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxyboronic acid is sourced from PubChem (CID 174160474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).