CID 88866235

C6H10BNO2 — CID 88866235

IUPAC—
SMILES[B]N[C@H](C=O)CCC(C)=O
InChIInChI=1S/C6H10BNO2/c1-5(10)2-3-6(4-9)8-7/h4,6,8H,2-3H2,1H3/t6-/m0/s1
InChIKeyRZEMNFXBQZBWSE-LURJTMIESA-N
MW138.96 g/mol
LogP-0.40
Rot. Bonds5

About CID 88866235

CID 88866235 (PubChem CID 88866235) has the molecular formula C6H10BNO2 and a molecular weight of 138.96 g/mol.

Molecular Properties

Compound NameCID 88866235
PubChem CID88866235
Molecular FormulaC6H10BNO2
Molecular Weight138.96 g/mol
Exact Mass139.08
IUPAC Name—
SMILES[B]N[C@H](C=O)CCC(C)=O
InChIInChI=1S/C6H10BNO2/c1-5(10)2-3-6(4-9)8-7/h4,6,8H,2-3H2,1H3/t6-/m0/s1
InChIKeyRZEMNFXBQZBWSE-LURJTMIESA-N
XLogP-0.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.96
LogP ≤ 5-0.40
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 88866235?
The IUPAC name of CID 88866235 (CID 88866235) is not available.
What is the SMILES notation for CID 88866235?
The canonical SMILES for CID 88866235 is [B]N[C@H](C=O)CCC(C)=O.
What is the InChIKey of CID 88866235?
The InChIKey is RZEMNFXBQZBWSE-LURJTMIESA-N. The full InChI is InChI=1S/C6H10BNO2/c1-5(10)2-3-6(4-9)8-7/h4,6,8H,2-3H2,1H3/t6-/m0/s1.
What are the key properties of CID 88866235?
CID 88866235 has a molecular weight of 138.96 g/mol, XLogP of -0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88866235 is sourced from PubChem (CID 88866235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).