CID 88897667

C10H13BIN3O — CID 88897667

IUPAC—
SMILES[B]N1CCC(Oc2ncnc(I)c2C)CC1
InChIInChI=1S/C10H13BIN3O/c1-7-9(12)13-6-14-10(7)16-8-2-4-15(11)5-3-8/h6,8H,2-5H2,1H3
InChIKeyJNYZXBORYYZFFZ-UHFFFAOYSA-N
MW328.95 g/mol
LogP1.32
Rot. Bonds2

About CID 88897667

CID 88897667 (PubChem CID 88897667) has the molecular formula C10H13BIN3O and a molecular weight of 328.95 g/mol.

Molecular Properties

Compound NameCID 88897667
PubChem CID88897667
Molecular FormulaC10H13BIN3O
Molecular Weight328.95 g/mol
Exact Mass329.02
IUPAC Name—
SMILES[B]N1CCC(Oc2ncnc(I)c2C)CC1
InChIInChI=1S/C10H13BIN3O/c1-7-9(12)13-6-14-10(7)16-8-2-4-15(11)5-3-8/h6,8H,2-5H2,1H3
InChIKeyJNYZXBORYYZFFZ-UHFFFAOYSA-N
XLogP1.32
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.95
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88897667?
The IUPAC name of CID 88897667 (CID 88897667) is not available.
What is the SMILES notation for CID 88897667?
The canonical SMILES for CID 88897667 is [B]N1CCC(Oc2ncnc(I)c2C)CC1.
What is the InChIKey of CID 88897667?
The InChIKey is JNYZXBORYYZFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BIN3O/c1-7-9(12)13-6-14-10(7)16-8-2-4-15(11)5-3-8/h6,8H,2-5H2,1H3.
What are the key properties of CID 88897667?
CID 88897667 has a molecular weight of 328.95 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88897667 is sourced from PubChem (CID 88897667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).