CID 67841290

C8H9BN6+ — CID 67841290

IUPAC—
SMILESCCn1cnc2c(N)[n+]([B]C#N)cnc21
InChIInChI=1S/C8H9BN6/c1-2-14-4-12-6-7(11)15(9-3-10)5-13-8(6)14/h4-5H,2H2,1H3,(H2,11,13)/q+1
InChIKeyFRKXQXLMGYTUCE-UHFFFAOYSA-N
MW200.01 g/mol
LogP-0.73
Rot. Bonds2

About CID 67841290

CID 67841290 (PubChem CID 67841290) has the molecular formula C8H9BN6+ and a molecular weight of 200.01 g/mol.

Molecular Properties

Compound NameCID 67841290
PubChem CID67841290
Molecular FormulaC8H9BN6+
Molecular Weight200.01 g/mol
Exact Mass200.10
IUPAC Name—
SMILESCCn1cnc2c(N)[n+]([B]C#N)cnc21
InChIInChI=1S/C8H9BN6/c1-2-14-4-12-6-7(11)15(9-3-10)5-13-8(6)14/h4-5H,2H2,1H3,(H2,11,13)/q+1
InChIKeyFRKXQXLMGYTUCE-UHFFFAOYSA-N
XLogP-0.73
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.01
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Dimethylaminopurine
CID 3134
7-Methyladenine
CID 71593
9-Methyladenine
CID 69689
2-(6-Aminopurin-9-yl)ethanol
CID 242652
9-(2-Hydroxypropyl)adenine, (R)-
CID 445211
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine
CID 5270
9-Ethyladenine
CID 7
9-(Tetrahydro-2-furyl)-adenine
CID 22879197
8-Bromo-9-ethyladenine
CID 5248753
2-Methyladenine
CID 15048
9-Cyclopentyladenine
CID 12852
8-Bromo-9-methyladenine
CID 822296

Frequently Asked Questions

What is the IUPAC name of CID 67841290?
The IUPAC name of CID 67841290 (CID 67841290) is not available.
What is the SMILES notation for CID 67841290?
The canonical SMILES for CID 67841290 is CCn1cnc2c(N)[n+]([B]C#N)cnc21.
What is the InChIKey of CID 67841290?
The InChIKey is FRKXQXLMGYTUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN6/c1-2-14-4-12-6-7(11)15(9-3-10)5-13-8(6)14/h4-5H,2H2,1H3,(H2,11,13)/q+1.
What are the key properties of CID 67841290?
CID 67841290 has a molecular weight of 200.01 g/mol, XLogP of -0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67841290 is sourced from PubChem (CID 67841290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).