CID 174081662

C13H9BN2 — CID 174081662

IUPAC—
SMILES[B]c1cnc(-c2ccc(C#N)cc2)cc1C
InChIInChI=1S/C13H9BN2/c1-9-6-13(16-8-12(9)14)11-4-2-10(7-15)3-5-11/h2-6,8H,1H3
InChIKeyDVHWADGUTKTKKU-UHFFFAOYSA-N
MW204.04 g/mol
LogP1.72
Rot. Bonds1

About CID 174081662

CID 174081662 (PubChem CID 174081662) has the molecular formula C13H9BN2 and a molecular weight of 204.04 g/mol.

Molecular Properties

Compound NameCID 174081662
PubChem CID174081662
Molecular FormulaC13H9BN2
Molecular Weight204.04 g/mol
Exact Mass204.09
IUPAC Name—
SMILES[B]c1cnc(-c2ccc(C#N)cc2)cc1C
InChIInChI=1S/C13H9BN2/c1-9-6-13(16-8-12(9)14)11-4-2-10(7-15)3-5-11/h2-6,8H,1H3
InChIKeyDVHWADGUTKTKKU-UHFFFAOYSA-N
XLogP1.72
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.04
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 174081662?
The IUPAC name of CID 174081662 (CID 174081662) is not available.
What is the SMILES notation for CID 174081662?
The canonical SMILES for CID 174081662 is [B]c1cnc(-c2ccc(C#N)cc2)cc1C.
What is the InChIKey of CID 174081662?
The InChIKey is DVHWADGUTKTKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BN2/c1-9-6-13(16-8-12(9)14)11-4-2-10(7-15)3-5-11/h2-6,8H,1H3.
What are the key properties of CID 174081662?
CID 174081662 has a molecular weight of 204.04 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174081662 is sourced from PubChem (CID 174081662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).