CID 142974921

C5H4BNO3 — CID 142974921

IUPAC—
SMILES[B]c1oncc1C(=O)OC
InChIInChI=1S/C5H4BNO3/c1-9-5(8)3-2-7-10-4(3)6/h2H,1H3
InChIKeyDPMZITDQGFVIEC-UHFFFAOYSA-N
MW136.90 g/mol
LogP-0.75
Rot. Bonds1

About CID 142974921

CID 142974921 (PubChem CID 142974921) has the molecular formula C5H4BNO3 and a molecular weight of 136.90 g/mol.

Molecular Properties

Compound NameCID 142974921
PubChem CID142974921
Molecular FormulaC5H4BNO3
Molecular Weight136.90 g/mol
Exact Mass137.03
IUPAC Name—
SMILES[B]c1oncc1C(=O)OC
InChIInChI=1S/C5H4BNO3/c1-9-5(8)3-2-7-10-4(3)6/h2H,1H3
InChIKeyDPMZITDQGFVIEC-UHFFFAOYSA-N
XLogP-0.75
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.90
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
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 CID 142974921?
The IUPAC name of CID 142974921 (CID 142974921) is not available.
What is the SMILES notation for CID 142974921?
The canonical SMILES for CID 142974921 is [B]c1oncc1C(=O)OC.
What is the InChIKey of CID 142974921?
The InChIKey is DPMZITDQGFVIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BNO3/c1-9-5(8)3-2-7-10-4(3)6/h2H,1H3.
What are the key properties of CID 142974921?
CID 142974921 has a molecular weight of 136.90 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142974921 is sourced from PubChem (CID 142974921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).