CID 134978923

C8H18BNO2 — CID 134978923

IUPAC—
SMILESCC[N+]([B-]C(=O)OC)(CC)CC
InChIInChI=1S/C8H18BNO2/c1-5-10(6-2,7-3)9-8(11)12-4/h5-7H2,1-4H3
InChIKeyJRFVRPUNHBAENI-UHFFFAOYSA-N
MW171.05 g/mol
LogP1.25
Rot. Bonds5

About CID 134978923

CID 134978923 (PubChem CID 134978923) has the molecular formula C8H18BNO2 and a molecular weight of 171.05 g/mol.

Molecular Properties

Compound NameCID 134978923
PubChem CID134978923
Molecular FormulaC8H18BNO2
Molecular Weight171.05 g/mol
Exact Mass171.14
IUPAC Name—
SMILESCC[N+]([B-]C(=O)OC)(CC)CC
InChIInChI=1S/C8H18BNO2/c1-5-10(6-2,7-3)9-8(11)12-4/h5-7H2,1-4H3
InChIKeyJRFVRPUNHBAENI-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.05
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 160610529
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acetyloxy-ethyl-dimethylazanium
CID 147551932
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Frequently Asked Questions

What is the IUPAC name of CID 134978923?
The IUPAC name of CID 134978923 (CID 134978923) is not available.
What is the SMILES notation for CID 134978923?
The canonical SMILES for CID 134978923 is CC[N+]([B-]C(=O)OC)(CC)CC.
What is the InChIKey of CID 134978923?
The InChIKey is JRFVRPUNHBAENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BNO2/c1-5-10(6-2,7-3)9-8(11)12-4/h5-7H2,1-4H3.
What are the key properties of CID 134978923?
CID 134978923 has a molecular weight of 171.05 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134978923 is sourced from PubChem (CID 134978923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).