CID 161390149

C6H9BNO2 — CID 161390149

IUPAC—
SMILESC[B]N1C(=O)CC(C)C1=O
InChIInChI=1S/C6H9BNO2/c1-4-3-5(9)8(7-2)6(4)10/h4H,3H2,1-2H3
InChIKeyDRPDKLUKAMSLJR-UHFFFAOYSA-N
MW137.96 g/mol
LogP0.05
Rot. Bonds1

About CID 161390149

CID 161390149 (PubChem CID 161390149) has the molecular formula C6H9BNO2 and a molecular weight of 137.96 g/mol.

Molecular Properties

Compound NameCID 161390149
PubChem CID161390149
Molecular FormulaC6H9BNO2
Molecular Weight137.96 g/mol
Exact Mass138.07
IUPAC Name—
SMILESC[B]N1C(=O)CC(C)C1=O
InChIInChI=1S/C6H9BNO2/c1-4-3-5(9)8(7-2)6(4)10/h4H,3H2,1-2H3
InChIKeyDRPDKLUKAMSLJR-UHFFFAOYSA-N
XLogP0.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.96
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161390149?
The IUPAC name of CID 161390149 (CID 161390149) is not available.
What is the SMILES notation for CID 161390149?
The canonical SMILES for CID 161390149 is C[B]N1C(=O)CC(C)C1=O.
What is the InChIKey of CID 161390149?
The InChIKey is DRPDKLUKAMSLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BNO2/c1-4-3-5(9)8(7-2)6(4)10/h4H,3H2,1-2H3.
What are the key properties of CID 161390149?
CID 161390149 has a molecular weight of 137.96 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161390149 is sourced from PubChem (CID 161390149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).