CID 172732529

C2H4B2O3 — CID 172732529

IUPAC—
SMILES[B]1O[B]OCCO1
InChIInChI=1S/C2H4B2O3/c1-2-6-4-7-3-5-1/h1-2H2
InChIKeyGNKZZBLSQYWBTC-UHFFFAOYSA-N
MW97.67 g/mol
LogP-0.88
Rot. Bonds

About CID 172732529

CID 172732529 (PubChem CID 172732529) has the molecular formula C2H4B2O3 and a molecular weight of 97.67 g/mol.

Molecular Properties

Compound NameCID 172732529
PubChem CID172732529
Molecular FormulaC2H4B2O3
Molecular Weight97.67 g/mol
Exact Mass98.03
IUPAC Name—
SMILES[B]1O[B]OCCO1
InChIInChI=1S/C2H4B2O3/c1-2-6-4-7-3-5-1/h1-2H2
InChIKeyGNKZZBLSQYWBTC-UHFFFAOYSA-N
XLogP-0.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.67
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 158413423
CID 158413423
CID 139213530
CID 139213530
1,3,4,2-dioxazaborolidine
CID 155490889
CID 57352430
CID 57352430
CID 136811232
CID 136811232
neon;oxirane
CID 175793141
1,4-dioxane
CID 161483686
methane;oxirane
CID 21257745
dioxetane;hydrate
CID 139632933
CID 162223798
CID 162223798
4a,8a-dimethyl-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-b][1,4]dioxine
CID 11137610
1,3,2-dioxathiepane
CID 89312218

Frequently Asked Questions

What is the IUPAC name of CID 172732529?
The IUPAC name of CID 172732529 (CID 172732529) is not available.
What is the SMILES notation for CID 172732529?
The canonical SMILES for CID 172732529 is [B]1O[B]OCCO1.
What is the InChIKey of CID 172732529?
The InChIKey is GNKZZBLSQYWBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4B2O3/c1-2-6-4-7-3-5-1/h1-2H2.
What are the key properties of CID 172732529?
CID 172732529 has a molecular weight of 97.67 g/mol, XLogP of -0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172732529 is sourced from PubChem (CID 172732529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).