CID 87670752

C9H20BN2O4P — CID 87670752

IUPAC—
SMILES[B]C1CN(OP(=O)(OC)N(C)C)CC(CC)O1
InChIInChI=1S/C9H20BN2O4P/c1-5-8-6-12(7-9(10)15-8)16-17(13,14-4)11(2)3/h8-9H,5-7H2,1-4H3
InChIKeyJVSFZFRNJLJOQY-UHFFFAOYSA-N
MW262.05 g/mol
LogP0.84
Rot. Bonds5

About CID 87670752

CID 87670752 (PubChem CID 87670752) has the molecular formula C9H20BN2O4P and a molecular weight of 262.05 g/mol.

Molecular Properties

Compound NameCID 87670752
PubChem CID87670752
Molecular FormulaC9H20BN2O4P
Molecular Weight262.05 g/mol
Exact Mass262.13
IUPAC Name—
SMILES[B]C1CN(OP(=O)(OC)N(C)C)CC(CC)O1
InChIInChI=1S/C9H20BN2O4P/c1-5-8-6-12(7-9(10)15-8)16-17(13,14-4)11(2)3/h8-9H,5-7H2,1-4H3
InChIKeyJVSFZFRNJLJOQY-UHFFFAOYSA-N
XLogP0.84
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 50.84
H-Bond Donors ≤ 50
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 87670752?
The IUPAC name of CID 87670752 (CID 87670752) is not available.
What is the SMILES notation for CID 87670752?
The canonical SMILES for CID 87670752 is [B]C1CN(OP(=O)(OC)N(C)C)CC(CC)O1.
What is the InChIKey of CID 87670752?
The InChIKey is JVSFZFRNJLJOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BN2O4P/c1-5-8-6-12(7-9(10)15-8)16-17(13,14-4)11(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of CID 87670752?
CID 87670752 has a molecular weight of 262.05 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87670752 is sourced from PubChem (CID 87670752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).