CID 147526828

C13H22I2NO2- — CID 147526828

IUPAC—
SMILESCCCC1(OC(=O)C(C)(I)C2N[I-]2)CCCCC1
InChIInChI=1S/C13H22I2NO2/c1-3-7-13(8-5-4-6-9-13)18-11(17)12(2,14)10-15-16-10/h10,16H,3-9H2,1-2H3/q-1
InChIKeyZESVYXULBDNQGG-UHFFFAOYSA-N
MW478.13 g/mol
LogP0.16
Rot. Bonds5

About CID 147526828

CID 147526828 (PubChem CID 147526828) has the molecular formula C13H22I2NO2- and a molecular weight of 478.13 g/mol.

Molecular Properties

Compound NameCID 147526828
PubChem CID147526828
Molecular FormulaC13H22I2NO2-
Molecular Weight478.13 g/mol
Exact Mass477.97
IUPAC Name—
SMILESCCCC1(OC(=O)C(C)(I)C2N[I-]2)CCCCC1
InChIInChI=1S/C13H22I2NO2/c1-3-7-13(8-5-4-6-9-13)18-11(17)12(2,14)10-15-16-10/h10,16H,3-9H2,1-2H3/q-1
InChIKeyZESVYXULBDNQGG-UHFFFAOYSA-N
XLogP0.16
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.13
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 147526828?
The IUPAC name of CID 147526828 (CID 147526828) is not available.
What is the SMILES notation for CID 147526828?
The canonical SMILES for CID 147526828 is CCCC1(OC(=O)C(C)(I)C2N[I-]2)CCCCC1.
What is the InChIKey of CID 147526828?
The InChIKey is ZESVYXULBDNQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22I2NO2/c1-3-7-13(8-5-4-6-9-13)18-11(17)12(2,14)10-15-16-10/h10,16H,3-9H2,1-2H3/q-1.
What are the key properties of CID 147526828?
CID 147526828 has a molecular weight of 478.13 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147526828 is sourced from PubChem (CID 147526828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).