CID 10036206

C6H9BN3O3P — CID 10036206

IUPAC—
SMILES[B]P(=O)(O)OCc1cnc(C)nc1N
InChIInChI=1S/C6H9BN3O3P/c1-4-9-2-5(6(8)10-4)3-13-14(7,11)12/h2H,3H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyBDMXBARPLPYDBT-UHFFFAOYSA-N
MW212.94 g/mol
LogP0.15
Rot. Bonds3

About CID 10036206

CID 10036206 (PubChem CID 10036206) has the molecular formula C6H9BN3O3P and a molecular weight of 212.94 g/mol.

Molecular Properties

Compound NameCID 10036206
PubChem CID10036206
Molecular FormulaC6H9BN3O3P
Molecular Weight212.94 g/mol
Exact Mass213.05
IUPAC Name—
SMILES[B]P(=O)(O)OCc1cnc(C)nc1N
InChIInChI=1S/C6H9BN3O3P/c1-4-9-2-5(6(8)10-4)3-13-14(7,11)12/h2H,3H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyBDMXBARPLPYDBT-UHFFFAOYSA-N
XLogP0.15
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.94
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10036206?
The IUPAC name of CID 10036206 (CID 10036206) is not available.
What is the SMILES notation for CID 10036206?
The canonical SMILES for CID 10036206 is [B]P(=O)(O)OCc1cnc(C)nc1N.
What is the InChIKey of CID 10036206?
The InChIKey is BDMXBARPLPYDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN3O3P/c1-4-9-2-5(6(8)10-4)3-13-14(7,11)12/h2H,3H2,1H3,(H,11,12)(H2,8,9,10).
What are the key properties of CID 10036206?
CID 10036206 has a molecular weight of 212.94 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10036206 is sourced from PubChem (CID 10036206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).