2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde

C10H11BO5 — CID 88940479

IUPAC2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde
SMILESCOc1cc(O)cc2c1C(CC=O)OB2O
InChIInChI=1S/C10H11BO5/c1-15-9-5-6(13)4-7-10(9)8(2-3-12)16-11(7)14/h3-5,8,13-14H,2H2,1H3
InChIKeyNYQMRULUCDDONP-UHFFFAOYSA-N
MW222.00 g/mol
LogP-0.25
Rot. Bonds3

About 2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde

2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde (PubChem CID 88940479) has the molecular formula C10H11BO5 and a molecular weight of 222.00 g/mol. Its IUPAC name is 2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde
PubChem CID88940479
Molecular FormulaC10H11BO5
Molecular Weight222.00 g/mol
Exact Mass222.07
IUPAC Name2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde
SMILESCOc1cc(O)cc2c1C(CC=O)OB2O
InChIInChI=1S/C10H11BO5/c1-15-9-5-6(13)4-7-10(9)8(2-3-12)16-11(7)14/h3-5,8,13-14H,2H2,1H3
InChIKeyNYQMRULUCDDONP-UHFFFAOYSA-N
XLogP-0.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.00
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde?
The IUPAC name of 2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde (CID 88940479) is 2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde?
The canonical SMILES for 2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde is COc1cc(O)cc2c1C(CC=O)OB2O.
What is the InChIKey of 2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde?
The InChIKey is NYQMRULUCDDONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO5/c1-15-9-5-6(13)4-7-10(9)8(2-3-12)16-11(7)14/h3-5,8,13-14H,2H2,1H3.
What are the key properties of 2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde?
2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde has a molecular weight of 222.00 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde is sourced from PubChem (CID 88940479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).