CID 68545456

C7H17B3N3 — CID 68545456

IUPAC—
SMILESCCCN1[B]N(CC)[B]N(CC)[B]1
InChIInChI=1S/C7H17B3N3/c1-4-7-13-9-11(5-2)8-12(6-3)10-13/h4-7H2,1-3H3
InChIKeyWPJDNJBVFDKUCX-UHFFFAOYSA-N
MW175.67 g/mol
LogP-0.04
Rot. Bonds4

About CID 68545456

CID 68545456 (PubChem CID 68545456) has the molecular formula C7H17B3N3 and a molecular weight of 175.67 g/mol.

Molecular Properties

Compound NameCID 68545456
PubChem CID68545456
Molecular FormulaC7H17B3N3
Molecular Weight175.67 g/mol
Exact Mass176.17
IUPAC Name—
SMILESCCCN1[B]N(CC)[B]N(CC)[B]1
InChIInChI=1S/C7H17B3N3/c1-4-7-13-9-11(5-2)8-12(6-3)10-13/h4-7H2,1-3H3
InChIKeyWPJDNJBVFDKUCX-UHFFFAOYSA-N
XLogP-0.04
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.67
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 68545456?
The IUPAC name of CID 68545456 (CID 68545456) is not available.
What is the SMILES notation for CID 68545456?
The canonical SMILES for CID 68545456 is CCCN1[B]N(CC)[B]N(CC)[B]1.
What is the InChIKey of CID 68545456?
The InChIKey is WPJDNJBVFDKUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17B3N3/c1-4-7-13-9-11(5-2)8-12(6-3)10-13/h4-7H2,1-3H3.
What are the key properties of CID 68545456?
CID 68545456 has a molecular weight of 175.67 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68545456 is sourced from PubChem (CID 68545456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).