CID 147019826

C14H23INO2- — CID 147019826

IUPAC—
SMILESCC(C(=O)OC1(C2CCCC2)CCCC1)C1N[I-]1
InChIInChI=1S/C14H23INO2/c1-10(12-15-16-12)13(17)18-14(8-4-5-9-14)11-6-2-3-7-11/h10-12,16H,2-9H2,1H3/q-1
InChIKeyAGTXXMLBQZOVEI-UHFFFAOYSA-N
MW364.25 g/mol
LogP-0.40
Rot. Bonds4

About CID 147019826

CID 147019826 (PubChem CID 147019826) has the molecular formula C14H23INO2- and a molecular weight of 364.25 g/mol.

Molecular Properties

Compound NameCID 147019826
PubChem CID147019826
Molecular FormulaC14H23INO2-
Molecular Weight364.25 g/mol
Exact Mass364.08
IUPAC Name—
SMILESCC(C(=O)OC1(C2CCCC2)CCCC1)C1N[I-]1
InChIInChI=1S/C14H23INO2/c1-10(12-15-16-12)13(17)18-14(8-4-5-9-14)11-6-2-3-7-11/h10-12,16H,2-9H2,1H3/q-1
InChIKeyAGTXXMLBQZOVEI-UHFFFAOYSA-N
XLogP-0.40
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 5-0.40
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 147019826?
The IUPAC name of CID 147019826 (CID 147019826) is not available.
What is the SMILES notation for CID 147019826?
The canonical SMILES for CID 147019826 is CC(C(=O)OC1(C2CCCC2)CCCC1)C1N[I-]1.
What is the InChIKey of CID 147019826?
The InChIKey is AGTXXMLBQZOVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23INO2/c1-10(12-15-16-12)13(17)18-14(8-4-5-9-14)11-6-2-3-7-11/h10-12,16H,2-9H2,1H3/q-1.
What are the key properties of CID 147019826?
CID 147019826 has a molecular weight of 364.25 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147019826 is sourced from PubChem (CID 147019826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).