CID 87111780

C7H15BN2O3P+ — CID 87111780

IUPAC—
SMILES[B]C1CNCC(CO[P+](=O)N(C)C)O1
InChIInChI=1S/C7H15BN2O3P/c1-10(2)14(11)12-5-6-3-9-4-7(8)13-6/h6-7,9H,3-5H2,1-2H3/q+1
InChIKeyKSYFFRNVQXJMMI-UHFFFAOYSA-N
MW216.99 g/mol
LogP-0.29
Rot. Bonds4

About CID 87111780

CID 87111780 (PubChem CID 87111780) has the molecular formula C7H15BN2O3P+ and a molecular weight of 216.99 g/mol.

Molecular Properties

Compound NameCID 87111780
PubChem CID87111780
Molecular FormulaC7H15BN2O3P+
Molecular Weight216.99 g/mol
Exact Mass217.09
IUPAC Name—
SMILES[B]C1CNCC(CO[P+](=O)N(C)C)O1
InChIInChI=1S/C7H15BN2O3P/c1-10(2)14(11)12-5-6-3-9-4-7(8)13-6/h6-7,9H,3-5H2,1-2H3/q+1
InChIKeyKSYFFRNVQXJMMI-UHFFFAOYSA-N
XLogP-0.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.99
LogP ≤ 5-0.29
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 87111780?
The IUPAC name of CID 87111780 (CID 87111780) is not available.
What is the SMILES notation for CID 87111780?
The canonical SMILES for CID 87111780 is [B]C1CNCC(CO[P+](=O)N(C)C)O1.
What is the InChIKey of CID 87111780?
The InChIKey is KSYFFRNVQXJMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BN2O3P/c1-10(2)14(11)12-5-6-3-9-4-7(8)13-6/h6-7,9H,3-5H2,1-2H3/q+1.
What are the key properties of CID 87111780?
CID 87111780 has a molecular weight of 216.99 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87111780 is sourced from PubChem (CID 87111780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).