CID 87310206

C13H14BN — CID 87310206

IUPAC—
SMILES[B]Cc1cc2c(C)cc(C)cc2nc1C
InChIInChI=1S/C13H14BN/c1-8-4-9(2)12-6-11(7-14)10(3)15-13(12)5-8/h4-6H,7H2,1-3H3
InChIKeyNYJMZWBYCUNQJX-UHFFFAOYSA-N
MW195.07 g/mol
LogP2.83
Rot. Bonds1

About CID 87310206

CID 87310206 (PubChem CID 87310206) has the molecular formula C13H14BN and a molecular weight of 195.07 g/mol.

Molecular Properties

Compound NameCID 87310206
PubChem CID87310206
Molecular FormulaC13H14BN
Molecular Weight195.07 g/mol
Exact Mass195.12
IUPAC Name—
SMILES[B]Cc1cc2c(C)cc(C)cc2nc1C
InChIInChI=1S/C13H14BN/c1-8-4-9(2)12-6-11(7-14)10(3)15-13(12)5-8/h4-6H,7H2,1-3H3
InChIKeyNYJMZWBYCUNQJX-UHFFFAOYSA-N
XLogP2.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.07
LogP ≤ 52.83
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 87310206?
The IUPAC name of CID 87310206 (CID 87310206) is not available.
What is the SMILES notation for CID 87310206?
The canonical SMILES for CID 87310206 is [B]Cc1cc2c(C)cc(C)cc2nc1C.
What is the InChIKey of CID 87310206?
The InChIKey is NYJMZWBYCUNQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BN/c1-8-4-9(2)12-6-11(7-14)10(3)15-13(12)5-8/h4-6H,7H2,1-3H3.
What are the key properties of CID 87310206?
CID 87310206 has a molecular weight of 195.07 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87310206 is sourced from PubChem (CID 87310206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).