CID 21029276

C4H6BNO3 — CID 21029276

IUPAC—
SMILES[B]N(CC=O)CC(=O)O
InChIInChI=1S/C4H6BNO3/c5-6(1-2-7)3-4(8)9/h2H,1,3H2,(H,8,9)
InChIKeyGYVOSRDTSZIFGU-UHFFFAOYSA-N
MW126.91 g/mol
LogP-1.34
Rot. Bonds4

About CID 21029276

CID 21029276 (PubChem CID 21029276) has the molecular formula C4H6BNO3 and a molecular weight of 126.91 g/mol.

Molecular Properties

Compound NameCID 21029276
PubChem CID21029276
Molecular FormulaC4H6BNO3
Molecular Weight126.91 g/mol
Exact Mass127.04
IUPAC Name—
SMILES[B]N(CC=O)CC(=O)O
InChIInChI=1S/C4H6BNO3/c5-6(1-2-7)3-4(8)9/h2H,1,3H2,(H,8,9)
InChIKeyGYVOSRDTSZIFGU-UHFFFAOYSA-N
XLogP-1.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.91
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
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 21029276?
The IUPAC name of CID 21029276 (CID 21029276) is not available.
What is the SMILES notation for CID 21029276?
The canonical SMILES for CID 21029276 is [B]N(CC=O)CC(=O)O.
What is the InChIKey of CID 21029276?
The InChIKey is GYVOSRDTSZIFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BNO3/c5-6(1-2-7)3-4(8)9/h2H,1,3H2,(H,8,9).
What are the key properties of CID 21029276?
CID 21029276 has a molecular weight of 126.91 g/mol, XLogP of -1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21029276 is sourced from PubChem (CID 21029276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).