CID 163780212

C12H10I2NO4- — CID 163780212

IUPAC—
SMILESCC(I)(C(=O)Oc1ccc2c(c1)COC2=O)C1N[I-]1
InChIInChI=1S/C12H10I2NO4/c1-12(13,10-14-15-10)11(17)19-7-2-3-8-6(4-7)5-18-9(8)16/h2-4,10,15H,5H2,1H3/q-1
InChIKeyIHRNFNXQWVQCPL-UHFFFAOYSA-N
MW486.02 g/mol
LogP-1.61
Rot. Bonds3

About CID 163780212

CID 163780212 (PubChem CID 163780212) has the molecular formula C12H10I2NO4- and a molecular weight of 486.02 g/mol.

Molecular Properties

Compound NameCID 163780212
PubChem CID163780212
Molecular FormulaC12H10I2NO4-
Molecular Weight486.02 g/mol
Exact Mass485.87
IUPAC Name—
SMILESCC(I)(C(=O)Oc1ccc2c(c1)COC2=O)C1N[I-]1
InChIInChI=1S/C12H10I2NO4/c1-12(13,10-14-15-10)11(17)19-7-2-3-8-6(4-7)5-18-9(8)16/h2-4,10,15H,5H2,1H3/q-1
InChIKeyIHRNFNXQWVQCPL-UHFFFAOYSA-N
XLogP-1.61
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163780212?
The IUPAC name of CID 163780212 (CID 163780212) is not available.
What is the SMILES notation for CID 163780212?
The canonical SMILES for CID 163780212 is CC(I)(C(=O)Oc1ccc2c(c1)COC2=O)C1N[I-]1.
What is the InChIKey of CID 163780212?
The InChIKey is IHRNFNXQWVQCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10I2NO4/c1-12(13,10-14-15-10)11(17)19-7-2-3-8-6(4-7)5-18-9(8)16/h2-4,10,15H,5H2,1H3/q-1.
What are the key properties of CID 163780212?
CID 163780212 has a molecular weight of 486.02 g/mol, XLogP of -1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163780212 is sourced from PubChem (CID 163780212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).