CID 173485489

C5H8BFN2 — CID 173485489

IUPAC—
SMILES[B]C1CCCN=C1NF
InChIInChI=1S/C5H8BFN2/c6-4-2-1-3-8-5(4)9-7/h4H,1-3H2,(H,8,9)
InChIKeyLYCMQQQZMYYZQE-UHFFFAOYSA-N
MW125.94 g/mol
LogP0.61
Rot. Bonds

About CID 173485489

CID 173485489 (PubChem CID 173485489) has the molecular formula C5H8BFN2 and a molecular weight of 125.94 g/mol.

Molecular Properties

Compound NameCID 173485489
PubChem CID173485489
Molecular FormulaC5H8BFN2
Molecular Weight125.94 g/mol
Exact Mass126.08
IUPAC Name—
SMILES[B]C1CCCN=C1NF
InChIInChI=1S/C5H8BFN2/c6-4-2-1-3-8-5(4)9-7/h4H,1-3H2,(H,8,9)
InChIKeyLYCMQQQZMYYZQE-UHFFFAOYSA-N
XLogP0.61
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.94
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173485489?
The IUPAC name of CID 173485489 (CID 173485489) is not available.
What is the SMILES notation for CID 173485489?
The canonical SMILES for CID 173485489 is [B]C1CCCN=C1NF.
What is the InChIKey of CID 173485489?
The InChIKey is LYCMQQQZMYYZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BFN2/c6-4-2-1-3-8-5(4)9-7/h4H,1-3H2,(H,8,9).
What are the key properties of CID 173485489?
CID 173485489 has a molecular weight of 125.94 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173485489 is sourced from PubChem (CID 173485489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).