CID 59855750

C10H14BN2Y- — CID 59855750

IUPAC—
SMILES[B]N(CC)NCCc1cc[c-]cc1.[Y]
InChIInChI=1S/C10H14BN2.Y/c1-2-13(11)12-9-8-10-6-4-3-5-7-10;/h4-7,12H,2,8-9H2,1H3;/q-1;
InChIKeyJXUPPUQXIOELDW-UHFFFAOYSA-N
MW261.95 g/mol
LogP0.94
Rot. Bonds5

About CID 59855750

CID 59855750 (PubChem CID 59855750) has the molecular formula C10H14BN2Y- and a molecular weight of 261.95 g/mol.

Molecular Properties

Compound NameCID 59855750
PubChem CID59855750
Molecular FormulaC10H14BN2Y-
Molecular Weight261.95 g/mol
Exact Mass262.03
IUPAC Name—
SMILES[B]N(CC)NCCc1cc[c-]cc1.[Y]
InChIInChI=1S/C10H14BN2.Y/c1-2-13(11)12-9-8-10-6-4-3-5-7-10;/h4-7,12H,2,8-9H2,1H3;/q-1;
InChIKeyJXUPPUQXIOELDW-UHFFFAOYSA-N
XLogP0.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.95
LogP ≤ 50.94
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59855750?
The IUPAC name of CID 59855750 (CID 59855750) is not available.
What is the SMILES notation for CID 59855750?
The canonical SMILES for CID 59855750 is [B]N(CC)NCCc1cc[c-]cc1.[Y].
What is the InChIKey of CID 59855750?
The InChIKey is JXUPPUQXIOELDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BN2.Y/c1-2-13(11)12-9-8-10-6-4-3-5-7-10;/h4-7,12H,2,8-9H2,1H3;/q-1;.
What are the key properties of CID 59855750?
CID 59855750 has a molecular weight of 261.95 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59855750 is sourced from PubChem (CID 59855750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).