CID 163759016

C16H21I2NO3-2 — CID 163759016

IUPAC—
SMILESCCC(CC)(OC(=O)C(C)([I-]C)C1N[I-]1)c1cc2ccc1o2
InChIInChI=1S/C16H21I2NO3/c1-5-16(6-2,11-9-10-7-8-12(11)21-10)22-14(20)15(3,17-4)13-18-19-13/h7-9,13,19H,5-6H2,1-4H3/q-2
InChIKeyWYMFPAIRJCKPIN-UHFFFAOYSA-N
MW529.16 g/mol
LogP-3.16
Rot. Bonds7

About CID 163759016

CID 163759016 (PubChem CID 163759016) has the molecular formula C16H21I2NO3-2 and a molecular weight of 529.16 g/mol.

Molecular Properties

Compound NameCID 163759016
PubChem CID163759016
Molecular FormulaC16H21I2NO3-2
Molecular Weight529.16 g/mol
Exact Mass528.96
IUPAC Name—
SMILESCCC(CC)(OC(=O)C(C)([I-]C)C1N[I-]1)c1cc2ccc1o2
InChIInChI=1S/C16H21I2NO3/c1-5-16(6-2,11-9-10-7-8-12(11)21-10)22-14(20)15(3,17-4)13-18-19-13/h7-9,13,19H,5-6H2,1-4H3/q-2
InChIKeyWYMFPAIRJCKPIN-UHFFFAOYSA-N
XLogP-3.16
TPSA61.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.16
LogP ≤ 5-3.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 163759016?
The IUPAC name of CID 163759016 (CID 163759016) is not available.
What is the SMILES notation for CID 163759016?
The canonical SMILES for CID 163759016 is CCC(CC)(OC(=O)C(C)([I-]C)C1N[I-]1)c1cc2ccc1o2.
What is the InChIKey of CID 163759016?
The InChIKey is WYMFPAIRJCKPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21I2NO3/c1-5-16(6-2,11-9-10-7-8-12(11)21-10)22-14(20)15(3,17-4)13-18-19-13/h7-9,13,19H,5-6H2,1-4H3/q-2.
What are the key properties of CID 163759016?
CID 163759016 has a molecular weight of 529.16 g/mol, XLogP of -3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163759016 is sourced from PubChem (CID 163759016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).