CID 149370226

C12H20I2NO2- — CID 149370226

IUPAC—
SMILESCCCCC1(OC(=O)C(I)C2N[I-]2)CCCC1
InChIInChI=1S/C12H20I2NO2/c1-2-3-6-12(7-4-5-8-12)17-11(16)9(13)10-14-15-10/h9-10,15H,2-8H2,1H3/q-1
InChIKeyUFANLVALHRMWPW-UHFFFAOYSA-N
MW464.11 g/mol
LogP-0.23
Rot. Bonds6

About CID 149370226

CID 149370226 (PubChem CID 149370226) has the molecular formula C12H20I2NO2- and a molecular weight of 464.11 g/mol.

Molecular Properties

Compound NameCID 149370226
PubChem CID149370226
Molecular FormulaC12H20I2NO2-
Molecular Weight464.11 g/mol
Exact Mass463.96
IUPAC Name—
SMILESCCCCC1(OC(=O)C(I)C2N[I-]2)CCCC1
InChIInChI=1S/C12H20I2NO2/c1-2-3-6-12(7-4-5-8-12)17-11(16)9(13)10-14-15-10/h9-10,15H,2-8H2,1H3/q-1
InChIKeyUFANLVALHRMWPW-UHFFFAOYSA-N
XLogP-0.23
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.11
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 149370226?
The IUPAC name of CID 149370226 (CID 149370226) is not available.
What is the SMILES notation for CID 149370226?
The canonical SMILES for CID 149370226 is CCCCC1(OC(=O)C(I)C2N[I-]2)CCCC1.
What is the InChIKey of CID 149370226?
The InChIKey is UFANLVALHRMWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20I2NO2/c1-2-3-6-12(7-4-5-8-12)17-11(16)9(13)10-14-15-10/h9-10,15H,2-8H2,1H3/q-1.
What are the key properties of CID 149370226?
CID 149370226 has a molecular weight of 464.11 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149370226 is sourced from PubChem (CID 149370226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).