CID 171837720

C6H6BN4 — CID 171837720

IUPAC—
SMILESNc1n[nH]c(C2=CC=C[B]2)n1
InChIInChI=1S/C6H6BN4/c8-6-9-5(10-11-6)4-2-1-3-7-4/h1-3H,(H3,8,9,10,11)
InChIKeyPXAZCEASGNSUFS-UHFFFAOYSA-N
MW144.95 g/mol
LogP-0.04
Rot. Bonds1

About CID 171837720

CID 171837720 (PubChem CID 171837720) has the molecular formula C6H6BN4 and a molecular weight of 144.95 g/mol.

Molecular Properties

Compound NameCID 171837720
PubChem CID171837720
Molecular FormulaC6H6BN4
Molecular Weight144.95 g/mol
Exact Mass145.07
IUPAC Name—
SMILESNc1n[nH]c(C2=CC=C[B]2)n1
InChIInChI=1S/C6H6BN4/c8-6-9-5(10-11-6)4-2-1-3-7-4/h1-3H,(H3,8,9,10,11)
InChIKeyPXAZCEASGNSUFS-UHFFFAOYSA-N
XLogP-0.04
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.95
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 171837720?
The IUPAC name of CID 171837720 (CID 171837720) is not available.
What is the SMILES notation for CID 171837720?
The canonical SMILES for CID 171837720 is Nc1n[nH]c(C2=CC=C[B]2)n1.
What is the InChIKey of CID 171837720?
The InChIKey is PXAZCEASGNSUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BN4/c8-6-9-5(10-11-6)4-2-1-3-7-4/h1-3H,(H3,8,9,10,11).
What are the key properties of CID 171837720?
CID 171837720 has a molecular weight of 144.95 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171837720 is sourced from PubChem (CID 171837720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).