CID 54321499

C8H13BN — CID 54321499

IUPAC—
SMILESC[B]C(C)C1=NCCC=C1
InChIInChI=1S/C8H13BN/c1-7(9-2)8-5-3-4-6-10-8/h3,5,7H,4,6H2,1-2H3
InChIKeyZMUWOLWJFSCVQA-UHFFFAOYSA-N
MW134.01 g/mol
LogP1.95
Rot. Bonds2

About CID 54321499

CID 54321499 (PubChem CID 54321499) has the molecular formula C8H13BN and a molecular weight of 134.01 g/mol.

Molecular Properties

Compound NameCID 54321499
PubChem CID54321499
Molecular FormulaC8H13BN
Molecular Weight134.01 g/mol
Exact Mass134.11
IUPAC Name—
SMILESC[B]C(C)C1=NCCC=C1
InChIInChI=1S/C8H13BN/c1-7(9-2)8-5-3-4-6-10-8/h3,5,7H,4,6H2,1-2H3
InChIKeyZMUWOLWJFSCVQA-UHFFFAOYSA-N
XLogP1.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.01
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 54321499?
The IUPAC name of CID 54321499 (CID 54321499) is not available.
What is the SMILES notation for CID 54321499?
The canonical SMILES for CID 54321499 is C[B]C(C)C1=NCCC=C1.
What is the InChIKey of CID 54321499?
The InChIKey is ZMUWOLWJFSCVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN/c1-7(9-2)8-5-3-4-6-10-8/h3,5,7H,4,6H2,1-2H3.
What are the key properties of CID 54321499?
CID 54321499 has a molecular weight of 134.01 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54321499 is sourced from PubChem (CID 54321499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).