CID 163843542

C15H16IN2O- — CID 163843542

IUPAC—
SMILESNCCc1ccc(Oc2ccc(C3C[I-]3)cc2)nc1
InChIInChI=1S/C15H16IN2O/c17-8-7-11-1-6-15(18-10-11)19-13-4-2-12(3-5-13)14-9-16-14/h1-6,10,14H,7-9,17H2/q-1
InChIKeyZALWUIUROVZQPU-UHFFFAOYSA-N
MW367.21 g/mol
LogP-0.48
Rot. Bonds5

About CID 163843542

CID 163843542 (PubChem CID 163843542) has the molecular formula C15H16IN2O- and a molecular weight of 367.21 g/mol.

Molecular Properties

Compound NameCID 163843542
PubChem CID163843542
Molecular FormulaC15H16IN2O-
Molecular Weight367.21 g/mol
Exact Mass367.03
IUPAC Name—
SMILESNCCc1ccc(Oc2ccc(C3C[I-]3)cc2)nc1
InChIInChI=1S/C15H16IN2O/c17-8-7-11-1-6-15(18-10-11)19-13-4-2-12(3-5-13)14-9-16-14/h1-6,10,14H,7-9,17H2/q-1
InChIKeyZALWUIUROVZQPU-UHFFFAOYSA-N
XLogP-0.48
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 5-0.48
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 163843542?
The IUPAC name of CID 163843542 (CID 163843542) is not available.
What is the SMILES notation for CID 163843542?
The canonical SMILES for CID 163843542 is NCCc1ccc(Oc2ccc(C3C[I-]3)cc2)nc1.
What is the InChIKey of CID 163843542?
The InChIKey is ZALWUIUROVZQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN2O/c17-8-7-11-1-6-15(18-10-11)19-13-4-2-12(3-5-13)14-9-16-14/h1-6,10,14H,7-9,17H2/q-1.
What are the key properties of CID 163843542?
CID 163843542 has a molecular weight of 367.21 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163843542 is sourced from PubChem (CID 163843542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).