CID 58610501

C5H6BNO2 — CID 58610501

IUPAC—
SMILES[B][C@@H]1NC(=O)C(C)=C1O
InChIInChI=1S/C5H6BNO2/c1-2-3(8)4(6)7-5(2)9/h4,8H,1H3,(H,7,9)/t4-/m1/s1
InChIKeyAKIQKNFDLAAZQE-SCSAIBSYSA-N
MW122.92 g/mol
LogP-0.56
Rot. Bonds

About CID 58610501

CID 58610501 (PubChem CID 58610501) has the molecular formula C5H6BNO2 and a molecular weight of 122.92 g/mol.

Molecular Properties

Compound NameCID 58610501
PubChem CID58610501
Molecular FormulaC5H6BNO2
Molecular Weight122.92 g/mol
Exact Mass123.05
IUPAC Name—
SMILES[B][C@@H]1NC(=O)C(C)=C1O
InChIInChI=1S/C5H6BNO2/c1-2-3(8)4(6)7-5(2)9/h4,8H,1H3,(H,7,9)/t4-/m1/s1
InChIKeyAKIQKNFDLAAZQE-SCSAIBSYSA-N
XLogP-0.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.92
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 58610501?
The IUPAC name of CID 58610501 (CID 58610501) is not available.
What is the SMILES notation for CID 58610501?
The canonical SMILES for CID 58610501 is [B][C@@H]1NC(=O)C(C)=C1O.
What is the InChIKey of CID 58610501?
The InChIKey is AKIQKNFDLAAZQE-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H6BNO2/c1-2-3(8)4(6)7-5(2)9/h4,8H,1H3,(H,7,9)/t4-/m1/s1.
What are the key properties of CID 58610501?
CID 58610501 has a molecular weight of 122.92 g/mol, XLogP of -0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58610501 is sourced from PubChem (CID 58610501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).