CID 90137596

C5H9BNO3P — CID 90137596

IUPAC—
SMILES[B]C1CNCC(COP=O)O1
InChIInChI=1S/C5H9BNO3P/c6-5-2-7-1-4(10-5)3-9-11-8/h4-5,7H,1-3H2
InChIKeyKCJTYUZXPAHDGH-UHFFFAOYSA-N
MW172.92 g/mol
LogP-0.31
Rot. Bonds3

About CID 90137596

CID 90137596 (PubChem CID 90137596) has the molecular formula C5H9BNO3P and a molecular weight of 172.92 g/mol.

Molecular Properties

Compound NameCID 90137596
PubChem CID90137596
Molecular FormulaC5H9BNO3P
Molecular Weight172.92 g/mol
Exact Mass173.04
IUPAC Name—
SMILES[B]C1CNCC(COP=O)O1
InChIInChI=1S/C5H9BNO3P/c6-5-2-7-1-4(10-5)3-9-11-8/h4-5,7H,1-3H2
InChIKeyKCJTYUZXPAHDGH-UHFFFAOYSA-N
XLogP-0.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.92
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
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 90137596?
The IUPAC name of CID 90137596 (CID 90137596) is not available.
What is the SMILES notation for CID 90137596?
The canonical SMILES for CID 90137596 is [B]C1CNCC(COP=O)O1.
What is the InChIKey of CID 90137596?
The InChIKey is KCJTYUZXPAHDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BNO3P/c6-5-2-7-1-4(10-5)3-9-11-8/h4-5,7H,1-3H2.
What are the key properties of CID 90137596?
CID 90137596 has a molecular weight of 172.92 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90137596 is sourced from PubChem (CID 90137596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).