CID 163640816

C12H21INO2- — CID 163640816

IUPAC—
SMILESCCC1(C(=O)OC2(C(C)C)CCCC2)N[I-]1
InChIInChI=1S/C12H21INO2/c1-4-12(13-14-12)10(15)16-11(9(2)3)7-5-6-8-11/h9,14H,4-8H2,1-3H3/q-1
InChIKeyZIKQITRHRRGZAH-UHFFFAOYSA-N
MW338.21 g/mol
LogP-0.79
Rot. Bonds4

About CID 163640816

CID 163640816 (PubChem CID 163640816) has the molecular formula C12H21INO2- and a molecular weight of 338.21 g/mol.

Molecular Properties

Compound NameCID 163640816
PubChem CID163640816
Molecular FormulaC12H21INO2-
Molecular Weight338.21 g/mol
Exact Mass338.06
IUPAC Name—
SMILESCCC1(C(=O)OC2(C(C)C)CCCC2)N[I-]1
InChIInChI=1S/C12H21INO2/c1-4-12(13-14-12)10(15)16-11(9(2)3)7-5-6-8-11/h9,14H,4-8H2,1-3H3/q-1
InChIKeyZIKQITRHRRGZAH-UHFFFAOYSA-N
XLogP-0.79
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 5-0.79
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 163640816?
The IUPAC name of CID 163640816 (CID 163640816) is not available.
What is the SMILES notation for CID 163640816?
The canonical SMILES for CID 163640816 is CCC1(C(=O)OC2(C(C)C)CCCC2)N[I-]1.
What is the InChIKey of CID 163640816?
The InChIKey is ZIKQITRHRRGZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21INO2/c1-4-12(13-14-12)10(15)16-11(9(2)3)7-5-6-8-11/h9,14H,4-8H2,1-3H3/q-1.
What are the key properties of CID 163640816?
CID 163640816 has a molecular weight of 338.21 g/mol, XLogP of -0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163640816 is sourced from PubChem (CID 163640816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).