CID 18450848

C8H11BNO3 — CID 18450848

IUPAC—
SMILESCNC=O.O[B]O.c1cc2ccc1=2
InChIInChI=1S/C6H4.C2H5NO.BH2O2/c1-2-6-4-3-5(1)6;1-3-2-4;2-1-3/h1-4H;2H,1H3,(H,3,4);2-3H
InChIKeyJIUDEWSLOPIZID-UHFFFAOYSA-N
MW179.99 g/mol
LogP-0.85
Rot. Bonds1

About CID 18450848

CID 18450848 (PubChem CID 18450848) has the molecular formula C8H11BNO3 and a molecular weight of 179.99 g/mol.

Molecular Properties

Compound NameCID 18450848
PubChem CID18450848
Molecular FormulaC8H11BNO3
Molecular Weight179.99 g/mol
Exact Mass180.08
IUPAC Name—
SMILESCNC=O.O[B]O.c1cc2ccc1=2
InChIInChI=1S/C6H4.C2H5NO.BH2O2/c1-2-6-4-3-5(1)6;1-3-2-4;2-1-3/h1-4H;2H,1H3,(H,3,4);2-3H
InChIKeyJIUDEWSLOPIZID-UHFFFAOYSA-N
XLogP-0.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.99
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 CID 18450848?
The IUPAC name of CID 18450848 (CID 18450848) is not available.
What is the SMILES notation for CID 18450848?
The canonical SMILES for CID 18450848 is CNC=O.O[B]O.c1cc2ccc1=2.
What is the InChIKey of CID 18450848?
The InChIKey is JIUDEWSLOPIZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H5NO.BH2O2/c1-2-6-4-3-5(1)6;1-3-2-4;2-1-3/h1-4H;2H,1H3,(H,3,4);2-3H.
What are the key properties of CID 18450848?
CID 18450848 has a molecular weight of 179.99 g/mol, XLogP of -0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18450848 is sourced from PubChem (CID 18450848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).