CID 148552213

C14H22I2NO2- — CID 148552213

IUPAC—
SMILESO=C(OC1(C2CCCC2)CCCCC1)C(I)C1N[I-]1
InChIInChI=1S/C14H22I2NO2/c15-11(12-16-17-12)13(18)19-14(8-4-1-5-9-14)10-6-2-3-7-10/h10-12,17H,1-9H2/q-1
InChIKeyUEBHEXQIWRQRLN-UHFFFAOYSA-N
MW490.14 g/mol
LogP0.16
Rot. Bonds4

About CID 148552213

CID 148552213 (PubChem CID 148552213) has the molecular formula C14H22I2NO2- and a molecular weight of 490.14 g/mol.

Molecular Properties

Compound NameCID 148552213
PubChem CID148552213
Molecular FormulaC14H22I2NO2-
Molecular Weight490.14 g/mol
Exact Mass489.97
IUPAC Name—
SMILESO=C(OC1(C2CCCC2)CCCCC1)C(I)C1N[I-]1
InChIInChI=1S/C14H22I2NO2/c15-11(12-16-17-12)13(18)19-14(8-4-1-5-9-14)10-6-2-3-7-10/h10-12,17H,1-9H2/q-1
InChIKeyUEBHEXQIWRQRLN-UHFFFAOYSA-N
XLogP0.16
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.14
LogP ≤ 50.16
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 148552213?
The IUPAC name of CID 148552213 (CID 148552213) is not available.
What is the SMILES notation for CID 148552213?
The canonical SMILES for CID 148552213 is O=C(OC1(C2CCCC2)CCCCC1)C(I)C1N[I-]1.
What is the InChIKey of CID 148552213?
The InChIKey is UEBHEXQIWRQRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22I2NO2/c15-11(12-16-17-12)13(18)19-14(8-4-1-5-9-14)10-6-2-3-7-10/h10-12,17H,1-9H2/q-1.
What are the key properties of CID 148552213?
CID 148552213 has a molecular weight of 490.14 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148552213 is sourced from PubChem (CID 148552213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).