CID 171535675

C10H7BN6 — CID 171535675

IUPAC—
SMILES[B]c1nn2ccnc(N)c2c1-c1ncccn1
InChIInChI=1S/C10H7BN6/c11-8-6(10-14-2-1-3-15-10)7-9(12)13-4-5-17(7)16-8/h1-5H,(H2,12,13)
InChIKeyYEOHDPSEJHMCON-UHFFFAOYSA-N
MW222.02 g/mol
LogP-0.44
Rot. Bonds1

About CID 171535675

CID 171535675 (PubChem CID 171535675) has the molecular formula C10H7BN6 and a molecular weight of 222.02 g/mol.

Molecular Properties

Compound NameCID 171535675
PubChem CID171535675
Molecular FormulaC10H7BN6
Molecular Weight222.02 g/mol
Exact Mass222.08
IUPAC Name—
SMILES[B]c1nn2ccnc(N)c2c1-c1ncccn1
InChIInChI=1S/C10H7BN6/c11-8-6(10-14-2-1-3-15-10)7-9(12)13-4-5-17(7)16-8/h1-5H,(H2,12,13)
InChIKeyYEOHDPSEJHMCON-UHFFFAOYSA-N
XLogP-0.44
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.02
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 171535675?
The IUPAC name of CID 171535675 (CID 171535675) is not available.
What is the SMILES notation for CID 171535675?
The canonical SMILES for CID 171535675 is [B]c1nn2ccnc(N)c2c1-c1ncccn1.
What is the InChIKey of CID 171535675?
The InChIKey is YEOHDPSEJHMCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BN6/c11-8-6(10-14-2-1-3-15-10)7-9(12)13-4-5-17(7)16-8/h1-5H,(H2,12,13).
What are the key properties of CID 171535675?
CID 171535675 has a molecular weight of 222.02 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171535675 is sourced from PubChem (CID 171535675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).