CID 148742691

C10H16I2NO2- — CID 148742691

IUPAC—
SMILESCC1(OC(=O)C(I)C2N[I-]2)CCCCC1
InChIInChI=1S/C10H16I2NO2/c1-10(5-3-2-4-6-10)15-9(14)7(11)8-12-13-8/h7-8,13H,2-6H2,1H3/q-1
InChIKeyKELSNQPPEHXSBB-UHFFFAOYSA-N
MW436.05 g/mol
LogP-1.01
Rot. Bonds3

About CID 148742691

CID 148742691 (PubChem CID 148742691) has the molecular formula C10H16I2NO2- and a molecular weight of 436.05 g/mol.

Molecular Properties

Compound NameCID 148742691
PubChem CID148742691
Molecular FormulaC10H16I2NO2-
Molecular Weight436.05 g/mol
Exact Mass435.93
IUPAC Name—
SMILESCC1(OC(=O)C(I)C2N[I-]2)CCCCC1
InChIInChI=1S/C10H16I2NO2/c1-10(5-3-2-4-6-10)15-9(14)7(11)8-12-13-8/h7-8,13H,2-6H2,1H3/q-1
InChIKeyKELSNQPPEHXSBB-UHFFFAOYSA-N
XLogP-1.01
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.05
LogP ≤ 5-1.01
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'}

Analyze CID 148742691 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 148742691?
The IUPAC name of CID 148742691 (CID 148742691) is not available.
What is the SMILES notation for CID 148742691?
The canonical SMILES for CID 148742691 is CC1(OC(=O)C(I)C2N[I-]2)CCCCC1.
What is the InChIKey of CID 148742691?
The InChIKey is KELSNQPPEHXSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16I2NO2/c1-10(5-3-2-4-6-10)15-9(14)7(11)8-12-13-8/h7-8,13H,2-6H2,1H3/q-1.
What are the key properties of CID 148742691?
CID 148742691 has a molecular weight of 436.05 g/mol, XLogP of -1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148742691 is sourced from PubChem (CID 148742691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).