CID 148762537

C5H9INO2- — CID 148762537

IUPAC—
SMILESO=[N+]([O-])C1CCC[I-]C1
InChIInChI=1S/C5H9INO2/c8-7(9)5-2-1-3-6-4-5/h5H,1-4H2/q-1
InChIKeyISCYIGFUKKBMAO-UHFFFAOYSA-N
MW242.04 g/mol
LogP-2.49
Rot. Bonds1

About CID 148762537

CID 148762537 (PubChem CID 148762537) has the molecular formula C5H9INO2- and a molecular weight of 242.04 g/mol.

Molecular Properties

Compound NameCID 148762537
PubChem CID148762537
Molecular FormulaC5H9INO2-
Molecular Weight242.04 g/mol
Exact Mass241.97
IUPAC Name—
SMILESO=[N+]([O-])C1CCC[I-]C1
InChIInChI=1S/C5H9INO2/c8-7(9)5-2-1-3-6-4-5/h5H,1-4H2/q-1
InChIKeyISCYIGFUKKBMAO-UHFFFAOYSA-N
XLogP-2.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.04
LogP ≤ 5-2.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 148762537?
The IUPAC name of CID 148762537 (CID 148762537) is not available.
What is the SMILES notation for CID 148762537?
The canonical SMILES for CID 148762537 is O=[N+]([O-])C1CCC[I-]C1.
What is the InChIKey of CID 148762537?
The InChIKey is ISCYIGFUKKBMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9INO2/c8-7(9)5-2-1-3-6-4-5/h5H,1-4H2/q-1.
What are the key properties of CID 148762537?
CID 148762537 has a molecular weight of 242.04 g/mol, XLogP of -2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148762537 is sourced from PubChem (CID 148762537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).