CID 145493547

C4H4BNO4 — CID 145493547

IUPAC—
SMILES[B]N1CC(C(=O)O)OC1=O
InChIInChI=1S/C4H4BNO4/c5-6-1-2(3(7)8)10-4(6)9/h2H,1H2,(H,7,8)
InChIKeyNGGBHLAKWPMMKG-UHFFFAOYSA-N
MW140.89 g/mol
LogP-1.02
Rot. Bonds1

About CID 145493547

CID 145493547 (PubChem CID 145493547) has the molecular formula C4H4BNO4 and a molecular weight of 140.89 g/mol.

Molecular Properties

Compound NameCID 145493547
PubChem CID145493547
Molecular FormulaC4H4BNO4
Molecular Weight140.89 g/mol
Exact Mass141.02
IUPAC Name—
SMILES[B]N1CC(C(=O)O)OC1=O
InChIInChI=1S/C4H4BNO4/c5-6-1-2(3(7)8)10-4(6)9/h2H,1H2,(H,7,8)
InChIKeyNGGBHLAKWPMMKG-UHFFFAOYSA-N
XLogP-1.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.89
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 145493547?
The IUPAC name of CID 145493547 (CID 145493547) is not available.
What is the SMILES notation for CID 145493547?
The canonical SMILES for CID 145493547 is [B]N1CC(C(=O)O)OC1=O.
What is the InChIKey of CID 145493547?
The InChIKey is NGGBHLAKWPMMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BNO4/c5-6-1-2(3(7)8)10-4(6)9/h2H,1H2,(H,7,8).
What are the key properties of CID 145493547?
CID 145493547 has a molecular weight of 140.89 g/mol, XLogP of -1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145493547 is sourced from PubChem (CID 145493547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).