CID 148909633

C11H18I2NO2- — CID 148909633

IUPAC—
SMILESCCCC1(OC(=O)C(I)C2N[I-]2)CCCC1
InChIInChI=1S/C11H18I2NO2/c1-2-5-11(6-3-4-7-11)16-10(15)8(12)9-13-14-9/h8-9,14H,2-7H2,1H3/q-1
InChIKeyWNBDVEZRJXMRNU-UHFFFAOYSA-N
MW450.08 g/mol
LogP-0.62
Rot. Bonds5

About CID 148909633

CID 148909633 (PubChem CID 148909633) has the molecular formula C11H18I2NO2- and a molecular weight of 450.08 g/mol.

Molecular Properties

Compound NameCID 148909633
PubChem CID148909633
Molecular FormulaC11H18I2NO2-
Molecular Weight450.08 g/mol
Exact Mass449.94
IUPAC Name—
SMILESCCCC1(OC(=O)C(I)C2N[I-]2)CCCC1
InChIInChI=1S/C11H18I2NO2/c1-2-5-11(6-3-4-7-11)16-10(15)8(12)9-13-14-9/h8-9,14H,2-7H2,1H3/q-1
InChIKeyWNBDVEZRJXMRNU-UHFFFAOYSA-N
XLogP-0.62
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.08
LogP ≤ 5-0.62
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 148909633?
The IUPAC name of CID 148909633 (CID 148909633) is not available.
What is the SMILES notation for CID 148909633?
The canonical SMILES for CID 148909633 is CCCC1(OC(=O)C(I)C2N[I-]2)CCCC1.
What is the InChIKey of CID 148909633?
The InChIKey is WNBDVEZRJXMRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18I2NO2/c1-2-5-11(6-3-4-7-11)16-10(15)8(12)9-13-14-9/h8-9,14H,2-7H2,1H3/q-1.
What are the key properties of CID 148909633?
CID 148909633 has a molecular weight of 450.08 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148909633 is sourced from PubChem (CID 148909633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).