CID 159848809

C7H8B7N4O — CID 159848809

IUPAC—
SMILESCc1nc2c(=O)n(C)ncc2[nH]1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C7H8N4O.B7/c1-4-9-5-3-8-11(2)7(12)6(5)10-4;1-5-7(4)6(2)3/h3H,1-2H3,(H,9,10);
InChIKeyPPIZJYOZHFIMNP-UHFFFAOYSA-N
MW239.85 g/mol
LogP-2.70
Rot. Bonds2

About CID 159848809

CID 159848809 (PubChem CID 159848809) has the molecular formula C7H8B7N4O and a molecular weight of 239.85 g/mol.

Molecular Properties

Compound NameCID 159848809
PubChem CID159848809
Molecular FormulaC7H8B7N4O
Molecular Weight239.85 g/mol
Exact Mass241.13
IUPAC Name—
SMILESCc1nc2c(=O)n(C)ncc2[nH]1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C7H8N4O.B7/c1-4-9-5-3-8-11(2)7(12)6(5)10-4;1-5-7(4)6(2)3/h3H,1-2H3,(H,9,10);
InChIKeyPPIZJYOZHFIMNP-UHFFFAOYSA-N
XLogP-2.70
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.85
LogP ≤ 5-2.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 159848809?
The IUPAC name of CID 159848809 (CID 159848809) is not available.
What is the SMILES notation for CID 159848809?
The canonical SMILES for CID 159848809 is Cc1nc2c(=O)n(C)ncc2[nH]1.[B][B]B([B])B([B])[B].
What is the InChIKey of CID 159848809?
The InChIKey is PPIZJYOZHFIMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O.B7/c1-4-9-5-3-8-11(2)7(12)6(5)10-4;1-5-7(4)6(2)3/h3H,1-2H3,(H,9,10);.
What are the key properties of CID 159848809?
CID 159848809 has a molecular weight of 239.85 g/mol, XLogP of -2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159848809 is sourced from PubChem (CID 159848809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).