CID 70328451

C12H16BN6O — CID 70328451

IUPAC—
SMILES[H]/N=C(\N1CCC(N[B]OC)C1)n1nnc2ccccc21
InChIInChI=1S/C12H16BN6O/c1-20-13-15-9-6-7-18(8-9)12(14)19-11-5-3-2-4-10(11)16-17-19/h2-5,9,14-15H,6-8H2,1H3/b14-12+
InChIKeySWPNWLQEIFRDSW-WYMLVPIESA-N
MW271.11 g/mol
LogP0.06
Rot. Bonds3

About CID 70328451

CID 70328451 (PubChem CID 70328451) has the molecular formula C12H16BN6O and a molecular weight of 271.11 g/mol.

Molecular Properties

Compound NameCID 70328451
PubChem CID70328451
Molecular FormulaC12H16BN6O
Molecular Weight271.11 g/mol
Exact Mass271.15
IUPAC Name—
SMILES[H]/N=C(\N1CCC(N[B]OC)C1)n1nnc2ccccc21
InChIInChI=1S/C12H16BN6O/c1-20-13-15-9-6-7-18(8-9)12(14)19-11-5-3-2-4-10(11)16-17-19/h2-5,9,14-15H,6-8H2,1H3/b14-12+
InChIKeySWPNWLQEIFRDSW-WYMLVPIESA-N
XLogP0.06
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70328451?
The IUPAC name of CID 70328451 (CID 70328451) is not available.
What is the SMILES notation for CID 70328451?
The canonical SMILES for CID 70328451 is [H]/N=C(\N1CCC(N[B]OC)C1)n1nnc2ccccc21.
What is the InChIKey of CID 70328451?
The InChIKey is SWPNWLQEIFRDSW-WYMLVPIESA-N. The full InChI is InChI=1S/C12H16BN6O/c1-20-13-15-9-6-7-18(8-9)12(14)19-11-5-3-2-4-10(11)16-17-19/h2-5,9,14-15H,6-8H2,1H3/b14-12+.
What are the key properties of CID 70328451?
CID 70328451 has a molecular weight of 271.11 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70328451 is sourced from PubChem (CID 70328451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).