1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

C9H4Cl3IO — CID 169441114

IUPAC1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESCl[13c]1[13cH][13c](Cl)[13c](OCC#CI)[13cH][13c]1Cl
InChIInChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2/i4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyCTETYYAZBPJBHE-VFESMUGCSA-N
MW367.35 g/mol
LogP4.42
Rot. Bonds2

About 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (PubChem CID 169441114) has the molecular formula C9H4Cl3IO and a molecular weight of 367.35 g/mol. Its IUPAC name is 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.

Molecular Properties

Compound Name1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
PubChem CID169441114
Molecular FormulaC9H4Cl3IO
Molecular Weight367.35 g/mol
Exact Mass365.86
IUPAC Name1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESCl[13c]1[13cH][13c](Cl)[13c](OCC#CI)[13cH][13c]1Cl
InChIInChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2/i4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyCTETYYAZBPJBHE-VFESMUGCSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The IUPAC name of 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (CID 169441114) is 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.
What is the SMILES notation for 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The canonical SMILES for 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is Cl[13c]1[13cH][13c](Cl)[13c](OCC#CI)[13cH][13c]1Cl.
What is the InChIKey of 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The InChIKey is CTETYYAZBPJBHE-VFESMUGCSA-N. The full InChI is InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2/i4+1,5+1,6+1,7+1,8+1,9+1.
What are the key properties of 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene has a molecular weight of 367.35 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is sourced from PubChem (CID 169441114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).