CID 59582076

C8H12BNO2 — CID 59582076

IUPAC—
SMILES[B]CCN1C(=O)CC(C)C1C=O
InChIInChI=1S/C8H12BNO2/c1-6-4-8(12)10(3-2-9)7(6)5-11/h5-7H,2-4H2,1H3
InChIKeyIWOKFSCMVXHCIZ-UHFFFAOYSA-N
MW165.00 g/mol
LogP0.01
Rot. Bonds3

About CID 59582076

CID 59582076 (PubChem CID 59582076) has the molecular formula C8H12BNO2 and a molecular weight of 165.00 g/mol.

Molecular Properties

Compound NameCID 59582076
PubChem CID59582076
Molecular FormulaC8H12BNO2
Molecular Weight165.00 g/mol
Exact Mass165.10
IUPAC Name—
SMILES[B]CCN1C(=O)CC(C)C1C=O
InChIInChI=1S/C8H12BNO2/c1-6-4-8(12)10(3-2-9)7(6)5-11/h5-7H,2-4H2,1H3
InChIKeyIWOKFSCMVXHCIZ-UHFFFAOYSA-N
XLogP0.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.00
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 59582076?
The IUPAC name of CID 59582076 (CID 59582076) is not available.
What is the SMILES notation for CID 59582076?
The canonical SMILES for CID 59582076 is [B]CCN1C(=O)CC(C)C1C=O.
What is the InChIKey of CID 59582076?
The InChIKey is IWOKFSCMVXHCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO2/c1-6-4-8(12)10(3-2-9)7(6)5-11/h5-7H,2-4H2,1H3.
What are the key properties of CID 59582076?
CID 59582076 has a molecular weight of 165.00 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59582076 is sourced from PubChem (CID 59582076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).