CID 88908592

C12H3BN6 — CID 88908592

IUPAC—
SMILES[B]c1ccc2nc3nc(C#N)c(C#N)nc3nc2c1
InChIInChI=1S/C12H3BN6/c13-6-1-2-7-8(3-6)17-12-11(16-7)18-9(4-14)10(5-15)19-12/h1-3H
InChIKeyNDIMJZWHUKWJDT-UHFFFAOYSA-N
MW242.01 g/mol
LogP0.11
Rot. Bonds

About CID 88908592

CID 88908592 (PubChem CID 88908592) has the molecular formula C12H3BN6 and a molecular weight of 242.01 g/mol.

Molecular Properties

Compound NameCID 88908592
PubChem CID88908592
Molecular FormulaC12H3BN6
Molecular Weight242.01 g/mol
Exact Mass242.05
IUPAC Name—
SMILES[B]c1ccc2nc3nc(C#N)c(C#N)nc3nc2c1
InChIInChI=1S/C12H3BN6/c13-6-1-2-7-8(3-6)17-12-11(16-7)18-9(4-14)10(5-15)19-12/h1-3H
InChIKeyNDIMJZWHUKWJDT-UHFFFAOYSA-N
XLogP0.11
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.01
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88908592?
The IUPAC name of CID 88908592 (CID 88908592) is not available.
What is the SMILES notation for CID 88908592?
The canonical SMILES for CID 88908592 is [B]c1ccc2nc3nc(C#N)c(C#N)nc3nc2c1.
What is the InChIKey of CID 88908592?
The InChIKey is NDIMJZWHUKWJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3BN6/c13-6-1-2-7-8(3-6)17-12-11(16-7)18-9(4-14)10(5-15)19-12/h1-3H.
What are the key properties of CID 88908592?
CID 88908592 has a molecular weight of 242.01 g/mol, XLogP of 0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88908592 is sourced from PubChem (CID 88908592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).