CID 143961373

C18H23INO3- — CID 143961373

IUPAC—
SMILESCCOC(=O)N1[I-]C[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIInChI=1S/C18H23INO3/c1-2-23-17(22)20-16-9-12-6-7-13(21)10-15(12)18(11-19-20)8-4-3-5-14(16)18/h6-7,10,14,16,21H,2-5,8-9,11H2,1H3/q-1/t14-,16+,18+/m1/s1
InChIKeyHZKQRKPIFHNWQE-HFTRVMKXSA-N
MW428.29 g/mol
LogP0.22
Rot. Bonds1

About CID 143961373

CID 143961373 (PubChem CID 143961373) has the molecular formula C18H23INO3- and a molecular weight of 428.29 g/mol.

Molecular Properties

Compound NameCID 143961373
PubChem CID143961373
Molecular FormulaC18H23INO3-
Molecular Weight428.29 g/mol
Exact Mass428.07
IUPAC Name—
SMILESCCOC(=O)N1[I-]C[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIInChI=1S/C18H23INO3/c1-2-23-17(22)20-16-9-12-6-7-13(21)10-15(12)18(11-19-20)8-4-3-5-14(16)18/h6-7,10,14,16,21H,2-5,8-9,11H2,1H3/q-1/t14-,16+,18+/m1/s1
InChIKeyHZKQRKPIFHNWQE-HFTRVMKXSA-N
XLogP0.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 50.22
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-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 143961373?
The IUPAC name of CID 143961373 (CID 143961373) is not available.
What is the SMILES notation for CID 143961373?
The canonical SMILES for CID 143961373 is CCOC(=O)N1[I-]C[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.
What is the InChIKey of CID 143961373?
The InChIKey is HZKQRKPIFHNWQE-HFTRVMKXSA-N. The full InChI is InChI=1S/C18H23INO3/c1-2-23-17(22)20-16-9-12-6-7-13(21)10-15(12)18(11-19-20)8-4-3-5-14(16)18/h6-7,10,14,16,21H,2-5,8-9,11H2,1H3/q-1/t14-,16+,18+/m1/s1.
What are the key properties of CID 143961373?
CID 143961373 has a molecular weight of 428.29 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143961373 is sourced from PubChem (CID 143961373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).