CID 70319552

C9H12BN6 — CID 70319552

IUPAC—
SMILES[B]1CNCCC1Nc1ncnc2[nH]ncc12
InChIInChI=1S/C9H12BN6/c1-2-11-4-10-7(1)15-8-6-3-14-16-9(6)13-5-12-8/h3,5,7,11H,1-2,4H2,(H2,12,13,14,15,16)
InChIKeyUWCSVGLZOKZSER-UHFFFAOYSA-N
MW215.05 g/mol
LogP-0.25
Rot. Bonds2

About CID 70319552

CID 70319552 (PubChem CID 70319552) has the molecular formula C9H12BN6 and a molecular weight of 215.05 g/mol.

Molecular Properties

Compound NameCID 70319552
PubChem CID70319552
Molecular FormulaC9H12BN6
Molecular Weight215.05 g/mol
Exact Mass215.12
IUPAC Name—
SMILES[B]1CNCCC1Nc1ncnc2[nH]ncc12
InChIInChI=1S/C9H12BN6/c1-2-11-4-10-7(1)15-8-6-3-14-16-9(6)13-5-12-8/h3,5,7,11H,1-2,4H2,(H2,12,13,14,15,16)
InChIKeyUWCSVGLZOKZSER-UHFFFAOYSA-N
XLogP-0.25
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 70319552?
The IUPAC name of CID 70319552 (CID 70319552) is not available.
What is the SMILES notation for CID 70319552?
The canonical SMILES for CID 70319552 is [B]1CNCCC1Nc1ncnc2[nH]ncc12.
What is the InChIKey of CID 70319552?
The InChIKey is UWCSVGLZOKZSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN6/c1-2-11-4-10-7(1)15-8-6-3-14-16-9(6)13-5-12-8/h3,5,7,11H,1-2,4H2,(H2,12,13,14,15,16).
What are the key properties of CID 70319552?
CID 70319552 has a molecular weight of 215.05 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70319552 is sourced from PubChem (CID 70319552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).