CID 87171003

C14H9BN2 — CID 87171003

IUPAC—
SMILES[B]c1ccc2c(c1)[nH]c1c2ccc2cc[nH]c21
InChIInChI=1S/C14H9BN2/c15-9-2-4-10-11-3-1-8-5-6-16-13(8)14(11)17-12(10)7-9/h1-7,16-17H
InChIKeyWSWGCOGNQLDNPZ-UHFFFAOYSA-N
MW216.05 g/mol
LogP2.60
Rot. Bonds

About CID 87171003

CID 87171003 (PubChem CID 87171003) has the molecular formula C14H9BN2 and a molecular weight of 216.05 g/mol.

Molecular Properties

Compound NameCID 87171003
PubChem CID87171003
Molecular FormulaC14H9BN2
Molecular Weight216.05 g/mol
Exact Mass216.09
IUPAC Name—
SMILES[B]c1ccc2c(c1)[nH]c1c2ccc2cc[nH]c21
InChIInChI=1S/C14H9BN2/c15-9-2-4-10-11-3-1-8-5-6-16-13(8)14(11)17-12(10)7-9/h1-7,16-17H
InChIKeyWSWGCOGNQLDNPZ-UHFFFAOYSA-N
XLogP2.60
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 87171003 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 87171003?
The IUPAC name of CID 87171003 (CID 87171003) is not available.
What is the SMILES notation for CID 87171003?
The canonical SMILES for CID 87171003 is [B]c1ccc2c(c1)[nH]c1c2ccc2cc[nH]c21.
What is the InChIKey of CID 87171003?
The InChIKey is WSWGCOGNQLDNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BN2/c15-9-2-4-10-11-3-1-8-5-6-16-13(8)14(11)17-12(10)7-9/h1-7,16-17H.
What are the key properties of CID 87171003?
CID 87171003 has a molecular weight of 216.05 g/mol, XLogP of 2.60, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87171003 is sourced from PubChem (CID 87171003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).