methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate

C14H10IO2+ — CID 50936707

IUPACmethyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[I+]c1ccccc1-2
InChIInChI=1S/C14H10IO2/c1-17-14(16)9-6-7-11-10-4-2-3-5-12(10)15-13(11)8-9/h2-8H,1H3/q+1
InChIKeyQMTOIRLYDAPKED-UHFFFAOYSA-N
MW337.14 g/mol
LogP-0.42
Rot. Bonds1

About methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate

methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate (PubChem CID 50936707) has the molecular formula C14H10IO2+ and a molecular weight of 337.14 g/mol. Its IUPAC name is methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate
PubChem CID50936707
Molecular FormulaC14H10IO2+
Molecular Weight337.14 g/mol
Exact Mass336.97
IUPAC Namemethyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[I+]c1ccccc1-2
InChIInChI=1S/C14H10IO2/c1-17-14(16)9-6-7-11-10-4-2-3-5-12(10)15-13(11)8-9/h2-8H,1H3/q+1
InChIKeyQMTOIRLYDAPKED-UHFFFAOYSA-N
XLogP-0.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate with MolForge

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Related Compounds

methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436
dimethyl 9,9'-spirobi[fluorene]-2,2'-dicarboxylate
CID 634796
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 3-methyl-4-(2-propan-2-ylphenyl)benzoate
CID 24766142
CID 70265363
CID 70265363
CID 159558349
CID 159558349
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl 4-(3-hydroxy-2-methylphenyl)-3-methylbenzoate
CID 22606889
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016

Frequently Asked Questions

What is the IUPAC name of methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate?
The IUPAC name of methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate (CID 50936707) is methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate.
What is the SMILES notation for methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate?
The canonical SMILES for methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate is COC(=O)c1ccc2c(c1)[I+]c1ccccc1-2.
What is the InChIKey of methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate?
The InChIKey is QMTOIRLYDAPKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IO2/c1-17-14(16)9-6-7-11-10-4-2-3-5-12(10)15-13(11)8-9/h2-8H,1H3/q+1.
What are the key properties of methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate?
methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate has a molecular weight of 337.14 g/mol, XLogP of -0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate is sourced from PubChem (CID 50936707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).