CID 163674999

C11H18I2NO2- — CID 163674999

IUPAC—
SMILESCC(C)C1(OC(=O)C(I)C2N[I-]2)CCCC1
InChIInChI=1S/C11H18I2NO2/c1-7(2)11(5-3-4-6-11)16-10(15)8(12)9-13-14-9/h7-9,14H,3-6H2,1-2H3/q-1
InChIKeyXSHBXJUZNKHJMO-UHFFFAOYSA-N
MW450.08 g/mol
LogP-0.76
Rot. Bonds4

About CID 163674999

CID 163674999 (PubChem CID 163674999) has the molecular formula C11H18I2NO2- and a molecular weight of 450.08 g/mol.

Molecular Properties

Compound NameCID 163674999
PubChem CID163674999
Molecular FormulaC11H18I2NO2-
Molecular Weight450.08 g/mol
Exact Mass449.94
IUPAC Name—
SMILESCC(C)C1(OC(=O)C(I)C2N[I-]2)CCCC1
InChIInChI=1S/C11H18I2NO2/c1-7(2)11(5-3-4-6-11)16-10(15)8(12)9-13-14-9/h7-9,14H,3-6H2,1-2H3/q-1
InChIKeyXSHBXJUZNKHJMO-UHFFFAOYSA-N
XLogP-0.76
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.08
LogP ≤ 5-0.76
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 163674999?
The IUPAC name of CID 163674999 (CID 163674999) is not available.
What is the SMILES notation for CID 163674999?
The canonical SMILES for CID 163674999 is CC(C)C1(OC(=O)C(I)C2N[I-]2)CCCC1.
What is the InChIKey of CID 163674999?
The InChIKey is XSHBXJUZNKHJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18I2NO2/c1-7(2)11(5-3-4-6-11)16-10(15)8(12)9-13-14-9/h7-9,14H,3-6H2,1-2H3/q-1.
What are the key properties of CID 163674999?
CID 163674999 has a molecular weight of 450.08 g/mol, XLogP of -0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163674999 is sourced from PubChem (CID 163674999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).