CID 147112064

C13H23INO2- — CID 147112064

IUPAC—
SMILESCC(C(=O)OC1(C(C)(C)C)CCCC1)C1N[I-]1
InChIInChI=1S/C13H23INO2/c1-9(10-14-15-10)11(16)17-13(12(2,3)4)7-5-6-8-13/h9-10,15H,5-8H2,1-4H3/q-1
InChIKeyOPAXENKDTZJLIP-UHFFFAOYSA-N
MW352.24 g/mol
LogP-0.54
Rot. Bonds3

About CID 147112064

CID 147112064 (PubChem CID 147112064) has the molecular formula C13H23INO2- and a molecular weight of 352.24 g/mol.

Molecular Properties

Compound NameCID 147112064
PubChem CID147112064
Molecular FormulaC13H23INO2-
Molecular Weight352.24 g/mol
Exact Mass352.08
IUPAC Name—
SMILESCC(C(=O)OC1(C(C)(C)C)CCCC1)C1N[I-]1
InChIInChI=1S/C13H23INO2/c1-9(10-14-15-10)11(16)17-13(12(2,3)4)7-5-6-8-13/h9-10,15H,5-8H2,1-4H3/q-1
InChIKeyOPAXENKDTZJLIP-UHFFFAOYSA-N
XLogP-0.54
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 5-0.54
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 147112064?
The IUPAC name of CID 147112064 (CID 147112064) is not available.
What is the SMILES notation for CID 147112064?
The canonical SMILES for CID 147112064 is CC(C(=O)OC1(C(C)(C)C)CCCC1)C1N[I-]1.
What is the InChIKey of CID 147112064?
The InChIKey is OPAXENKDTZJLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23INO2/c1-9(10-14-15-10)11(16)17-13(12(2,3)4)7-5-6-8-13/h9-10,15H,5-8H2,1-4H3/q-1.
What are the key properties of CID 147112064?
CID 147112064 has a molecular weight of 352.24 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147112064 is sourced from PubChem (CID 147112064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).