CID 163904716

C10H19INO3- — CID 163904716

IUPAC—
SMILESCCOCOC(=O)C(C)(CC)C1(C)N[I-]1
InChIInChI=1S/C10H19INO3/c1-5-9(3,10(4)11-12-10)8(13)15-7-14-6-2/h12H,5-7H2,1-4H3/q-1
InChIKeyYPEULCSPMZHJTF-UHFFFAOYSA-N
MW328.17 g/mol
LogP-1.74
Rot. Bonds6

About CID 163904716

CID 163904716 (PubChem CID 163904716) has the molecular formula C10H19INO3- and a molecular weight of 328.17 g/mol.

Molecular Properties

Compound NameCID 163904716
PubChem CID163904716
Molecular FormulaC10H19INO3-
Molecular Weight328.17 g/mol
Exact Mass328.04
IUPAC Name—
SMILESCCOCOC(=O)C(C)(CC)C1(C)N[I-]1
InChIInChI=1S/C10H19INO3/c1-5-9(3,10(4)11-12-10)8(13)15-7-14-6-2/h12H,5-7H2,1-4H3/q-1
InChIKeyYPEULCSPMZHJTF-UHFFFAOYSA-N
XLogP-1.74
TPSA57.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze CID 163904716 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 163904716?
The IUPAC name of CID 163904716 (CID 163904716) is not available.
What is the SMILES notation for CID 163904716?
The canonical SMILES for CID 163904716 is CCOCOC(=O)C(C)(CC)C1(C)N[I-]1.
What is the InChIKey of CID 163904716?
The InChIKey is YPEULCSPMZHJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19INO3/c1-5-9(3,10(4)11-12-10)8(13)15-7-14-6-2/h12H,5-7H2,1-4H3/q-1.
What are the key properties of CID 163904716?
CID 163904716 has a molecular weight of 328.17 g/mol, XLogP of -1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163904716 is sourced from PubChem (CID 163904716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).