CID 149347961

C13H20I2NO2- — CID 149347961

IUPAC—
SMILESO=C(OC1(C2CCCC2)CCCC1)C(I)C1N[I-]1
InChIInChI=1S/C13H20I2NO2/c14-10(11-15-16-11)12(17)18-13(7-3-4-8-13)9-5-1-2-6-9/h9-11,16H,1-8H2/q-1
InChIKeyYQPQLCHFDFIOGC-UHFFFAOYSA-N
MW476.12 g/mol
LogP-0.23
Rot. Bonds4

About CID 149347961

CID 149347961 (PubChem CID 149347961) has the molecular formula C13H20I2NO2- and a molecular weight of 476.12 g/mol.

Molecular Properties

Compound NameCID 149347961
PubChem CID149347961
Molecular FormulaC13H20I2NO2-
Molecular Weight476.12 g/mol
Exact Mass475.96
IUPAC Name—
SMILESO=C(OC1(C2CCCC2)CCCC1)C(I)C1N[I-]1
InChIInChI=1S/C13H20I2NO2/c14-10(11-15-16-11)12(17)18-13(7-3-4-8-13)9-5-1-2-6-9/h9-11,16H,1-8H2/q-1
InChIKeyYQPQLCHFDFIOGC-UHFFFAOYSA-N
XLogP-0.23
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.12
LogP ≤ 5-0.23
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 149347961?
The IUPAC name of CID 149347961 (CID 149347961) is not available.
What is the SMILES notation for CID 149347961?
The canonical SMILES for CID 149347961 is O=C(OC1(C2CCCC2)CCCC1)C(I)C1N[I-]1.
What is the InChIKey of CID 149347961?
The InChIKey is YQPQLCHFDFIOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20I2NO2/c14-10(11-15-16-11)12(17)18-13(7-3-4-8-13)9-5-1-2-6-9/h9-11,16H,1-8H2/q-1.
What are the key properties of CID 149347961?
CID 149347961 has a molecular weight of 476.12 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149347961 is sourced from PubChem (CID 149347961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).