CID 59855740

C11H16BN2Y- — CID 59855740

IUPAC—
SMILES[B]N(CC)NCCCc1c[c-]ccc1.[Y]
InChIInChI=1S/C11H16BN2.Y/c1-2-14(12)13-10-6-9-11-7-4-3-5-8-11;/h3-4,7-8,13H,2,6,9-10H2,1H3;/q-1;
InChIKeyAPCQRYLLGNBDGN-UHFFFAOYSA-N
MW275.98 g/mol
LogP1.33
Rot. Bonds6

About CID 59855740

CID 59855740 (PubChem CID 59855740) has the molecular formula C11H16BN2Y- and a molecular weight of 275.98 g/mol.

Molecular Properties

Compound NameCID 59855740
PubChem CID59855740
Molecular FormulaC11H16BN2Y-
Molecular Weight275.98 g/mol
Exact Mass276.05
IUPAC Name—
SMILES[B]N(CC)NCCCc1c[c-]ccc1.[Y]
InChIInChI=1S/C11H16BN2.Y/c1-2-14(12)13-10-6-9-11-7-4-3-5-8-11;/h3-4,7-8,13H,2,6,9-10H2,1H3;/q-1;
InChIKeyAPCQRYLLGNBDGN-UHFFFAOYSA-N
XLogP1.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.98
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 59855740?
The IUPAC name of CID 59855740 (CID 59855740) is not available.
What is the SMILES notation for CID 59855740?
The canonical SMILES for CID 59855740 is [B]N(CC)NCCCc1c[c-]ccc1.[Y].
What is the InChIKey of CID 59855740?
The InChIKey is APCQRYLLGNBDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BN2.Y/c1-2-14(12)13-10-6-9-11-7-4-3-5-8-11;/h3-4,7-8,13H,2,6,9-10H2,1H3;/q-1;.
What are the key properties of CID 59855740?
CID 59855740 has a molecular weight of 275.98 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59855740 is sourced from PubChem (CID 59855740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).