CID 59855727

C8H16BN2Y- — CID 59855727

IUPAC—
SMILES[B]N(CC)NC/C=C\CC[CH2-].[Y]
InChIInChI=1S/C8H16BN2.Y/c1-3-5-6-7-8-10-11(9)4-2;/h6-7,10H,1,3-5,8H2,2H3;/q-1;/b7-6-;
InChIKeyPNOJXFWUZRTRTF-NAFXZHHSSA-N
MW239.95 g/mol
LogP1.06
Rot. Bonds6

About CID 59855727

CID 59855727 (PubChem CID 59855727) has the molecular formula C8H16BN2Y- and a molecular weight of 239.95 g/mol.

Molecular Properties

Compound NameCID 59855727
PubChem CID59855727
Molecular FormulaC8H16BN2Y-
Molecular Weight239.95 g/mol
Exact Mass240.05
IUPAC Name—
SMILES[B]N(CC)NC/C=C\CC[CH2-].[Y]
InChIInChI=1S/C8H16BN2.Y/c1-3-5-6-7-8-10-11(9)4-2;/h6-7,10H,1,3-5,8H2,2H3;/q-1;/b7-6-;
InChIKeyPNOJXFWUZRTRTF-NAFXZHHSSA-N
XLogP1.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.95
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 59855727?
The IUPAC name of CID 59855727 (CID 59855727) is not available.
What is the SMILES notation for CID 59855727?
The canonical SMILES for CID 59855727 is [B]N(CC)NC/C=C\CC[CH2-].[Y].
What is the InChIKey of CID 59855727?
The InChIKey is PNOJXFWUZRTRTF-NAFXZHHSSA-N. The full InChI is InChI=1S/C8H16BN2.Y/c1-3-5-6-7-8-10-11(9)4-2;/h6-7,10H,1,3-5,8H2,2H3;/q-1;/b7-6-;.
What are the key properties of CID 59855727?
CID 59855727 has a molecular weight of 239.95 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59855727 is sourced from PubChem (CID 59855727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).