CID 148610976

C12H20I2NO2- — CID 148610976

IUPAC—
SMILESCCCC1(OC(=O)C(I)C2N[I-]2)CCCCC1
InChIInChI=1S/C12H20I2NO2/c1-2-6-12(7-4-3-5-8-12)17-11(16)9(13)10-14-15-10/h9-10,15H,2-8H2,1H3/q-1
InChIKeyFBSJPQKBDNKGSE-UHFFFAOYSA-N
MW464.11 g/mol
LogP-0.23
Rot. Bonds5

About CID 148610976

CID 148610976 (PubChem CID 148610976) has the molecular formula C12H20I2NO2- and a molecular weight of 464.11 g/mol.

Molecular Properties

Compound NameCID 148610976
PubChem CID148610976
Molecular FormulaC12H20I2NO2-
Molecular Weight464.11 g/mol
Exact Mass463.96
IUPAC Name—
SMILESCCCC1(OC(=O)C(I)C2N[I-]2)CCCCC1
InChIInChI=1S/C12H20I2NO2/c1-2-6-12(7-4-3-5-8-12)17-11(16)9(13)10-14-15-10/h9-10,15H,2-8H2,1H3/q-1
InChIKeyFBSJPQKBDNKGSE-UHFFFAOYSA-N
XLogP-0.23
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 148610976?
The IUPAC name of CID 148610976 (CID 148610976) is not available.
What is the SMILES notation for CID 148610976?
The canonical SMILES for CID 148610976 is CCCC1(OC(=O)C(I)C2N[I-]2)CCCCC1.
What is the InChIKey of CID 148610976?
The InChIKey is FBSJPQKBDNKGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20I2NO2/c1-2-6-12(7-4-3-5-8-12)17-11(16)9(13)10-14-15-10/h9-10,15H,2-8H2,1H3/q-1.
What are the key properties of CID 148610976?
CID 148610976 has a molecular weight of 464.11 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148610976 is sourced from PubChem (CID 148610976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).