CID 123399689

C3H6BNO — CID 123399689

IUPAC—
SMILES[B]C(=C)NOC
InChIInChI=1S/C3H6BNO/c1-3(4)5-6-2/h5H,1H2,2H3
InChIKeyRPSAPMIAFUBIDI-UHFFFAOYSA-N
MW82.90 g/mol
LogP-0.22
Rot. Bonds2

About CID 123399689

CID 123399689 (PubChem CID 123399689) has the molecular formula C3H6BNO and a molecular weight of 82.90 g/mol.

Molecular Properties

Compound NameCID 123399689
PubChem CID123399689
Molecular FormulaC3H6BNO
Molecular Weight82.90 g/mol
Exact Mass83.05
IUPAC Name—
SMILES[B]C(=C)NOC
InChIInChI=1S/C3H6BNO/c1-3(4)5-6-2/h5H,1H2,2H3
InChIKeyRPSAPMIAFUBIDI-UHFFFAOYSA-N
XLogP-0.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.90
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123399689?
The IUPAC name of CID 123399689 (CID 123399689) is not available.
What is the SMILES notation for CID 123399689?
The canonical SMILES for CID 123399689 is [B]C(=C)NOC.
What is the InChIKey of CID 123399689?
The InChIKey is RPSAPMIAFUBIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BNO/c1-3(4)5-6-2/h5H,1H2,2H3.
What are the key properties of CID 123399689?
CID 123399689 has a molecular weight of 82.90 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123399689 is sourced from PubChem (CID 123399689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).