CID 89146118

C6H8BNO2 — CID 89146118

IUPAC—
SMILES[B][C@@H]1CCC(=O)N1C(C)=O
InChIInChI=1S/C6H8BNO2/c1-4(9)8-5(7)2-3-6(8)10/h5H,2-3H2,1H3/t5-/m0/s1
InChIKeySEFNRTHYFDGHOW-YFKPBYRVSA-N
MW136.95 g/mol
LogP-0.35
Rot. Bonds

About CID 89146118

CID 89146118 (PubChem CID 89146118) has the molecular formula C6H8BNO2 and a molecular weight of 136.95 g/mol.

Molecular Properties

Compound NameCID 89146118
PubChem CID89146118
Molecular FormulaC6H8BNO2
Molecular Weight136.95 g/mol
Exact Mass137.06
IUPAC Name—
SMILES[B][C@@H]1CCC(=O)N1C(C)=O
InChIInChI=1S/C6H8BNO2/c1-4(9)8-5(7)2-3-6(8)10/h5H,2-3H2,1H3/t5-/m0/s1
InChIKeySEFNRTHYFDGHOW-YFKPBYRVSA-N
XLogP-0.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.95
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
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 89146118?
The IUPAC name of CID 89146118 (CID 89146118) is not available.
What is the SMILES notation for CID 89146118?
The canonical SMILES for CID 89146118 is [B][C@@H]1CCC(=O)N1C(C)=O.
What is the InChIKey of CID 89146118?
The InChIKey is SEFNRTHYFDGHOW-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H8BNO2/c1-4(9)8-5(7)2-3-6(8)10/h5H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of CID 89146118?
CID 89146118 has a molecular weight of 136.95 g/mol, XLogP of -0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89146118 is sourced from PubChem (CID 89146118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).