CID 89223022

C7H16BN2O4P — CID 89223022

IUPAC—
SMILES[B]C1CNCC(COP(=O)(O)N(C)C)O1
InChIInChI=1S/C7H16BN2O4P/c1-10(2)15(11,12)13-5-6-3-9-4-7(8)14-6/h6-7,9H,3-5H2,1-2H3,(H,11,12)
InChIKeyYULGDUHXBOHXCB-UHFFFAOYSA-N
MW234.00 g/mol
LogP-0.85
Rot. Bonds4

About CID 89223022

CID 89223022 (PubChem CID 89223022) has the molecular formula C7H16BN2O4P and a molecular weight of 234.00 g/mol.

Molecular Properties

Compound NameCID 89223022
PubChem CID89223022
Molecular FormulaC7H16BN2O4P
Molecular Weight234.00 g/mol
Exact Mass234.09
IUPAC Name—
SMILES[B]C1CNCC(COP(=O)(O)N(C)C)O1
InChIInChI=1S/C7H16BN2O4P/c1-10(2)15(11,12)13-5-6-3-9-4-7(8)14-6/h6-7,9H,3-5H2,1-2H3,(H,11,12)
InChIKeyYULGDUHXBOHXCB-UHFFFAOYSA-N
XLogP-0.85
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.00
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 89223022?
The IUPAC name of CID 89223022 (CID 89223022) is not available.
What is the SMILES notation for CID 89223022?
The canonical SMILES for CID 89223022 is [B]C1CNCC(COP(=O)(O)N(C)C)O1.
What is the InChIKey of CID 89223022?
The InChIKey is YULGDUHXBOHXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BN2O4P/c1-10(2)15(11,12)13-5-6-3-9-4-7(8)14-6/h6-7,9H,3-5H2,1-2H3,(H,11,12).
What are the key properties of CID 89223022?
CID 89223022 has a molecular weight of 234.00 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89223022 is sourced from PubChem (CID 89223022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).