3-iodo-4-phenoxycinnoline

C14H9IN2O — CID 12908785

IUPAC3-iodo-4-phenoxycinnoline
SMILESIc1nnc2ccccc2c1Oc1ccccc1
InChIInChI=1S/C14H9IN2O/c15-14-13(18-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-17-14/h1-9H
InChIKeyIGHIYSWAVFUCBP-UHFFFAOYSA-N
MW348.14 g/mol
LogP4.03
Rot. Bonds2

About 3-iodo-4-phenoxycinnoline

3-iodo-4-phenoxycinnoline (PubChem CID 12908785) has the molecular formula C14H9IN2O and a molecular weight of 348.14 g/mol. Its IUPAC name is 3-iodo-4-phenoxycinnoline.

Molecular Properties

Compound Name3-iodo-4-phenoxycinnoline
PubChem CID12908785
Molecular FormulaC14H9IN2O
Molecular Weight348.14 g/mol
Exact Mass347.98
IUPAC Name3-iodo-4-phenoxycinnoline
SMILESIc1nnc2ccccc2c1Oc1ccccc1
InChIInChI=1S/C14H9IN2O/c15-14-13(18-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-17-14/h1-9H
InChIKeyIGHIYSWAVFUCBP-UHFFFAOYSA-N
XLogP4.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-phenoxycinnoline?
The IUPAC name of 3-iodo-4-phenoxycinnoline (CID 12908785) is 3-iodo-4-phenoxycinnoline.
What is the SMILES notation for 3-iodo-4-phenoxycinnoline?
The canonical SMILES for 3-iodo-4-phenoxycinnoline is Ic1nnc2ccccc2c1Oc1ccccc1.
What is the InChIKey of 3-iodo-4-phenoxycinnoline?
The InChIKey is IGHIYSWAVFUCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN2O/c15-14-13(18-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-17-14/h1-9H.
What are the key properties of 3-iodo-4-phenoxycinnoline?
3-iodo-4-phenoxycinnoline has a molecular weight of 348.14 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-phenoxycinnoline is sourced from PubChem (CID 12908785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).