5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C16H11IO — CID 21428755

IUPAC5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESCc1ccc2ccc3ccc(I)cc3c(=O)c2c1
InChIInChI=1S/C16H11IO/c1-10-2-3-11-4-5-12-6-7-13(17)9-15(12)16(18)14(11)8-10/h2-9H,1H3
InChIKeyWDOTUNJZHDVLNU-UHFFFAOYSA-N
MW346.17 g/mol
LogP4.27
Rot. Bonds

About 5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 21428755) has the molecular formula C16H11IO and a molecular weight of 346.17 g/mol. Its IUPAC name is 5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
PubChem CID21428755
Molecular FormulaC16H11IO
Molecular Weight346.17 g/mol
Exact Mass345.99
IUPAC Name5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESCc1ccc2ccc3ccc(I)cc3c(=O)c2c1
InChIInChI=1S/C16H11IO/c1-10-2-3-11-4-5-12-6-7-13(17)9-15(12)16(18)14(11)8-10/h2-9H,1H3
InChIKeyWDOTUNJZHDVLNU-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The IUPAC name of 5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 21428755) is 5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.
What is the SMILES notation for 5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The canonical SMILES for 5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is Cc1ccc2ccc3ccc(I)cc3c(=O)c2c1.
What is the InChIKey of 5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The InChIKey is WDOTUNJZHDVLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IO/c1-10-2-3-11-4-5-12-6-7-13(17)9-15(12)16(18)14(11)8-10/h2-9H,1H3.
What are the key properties of 5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 346.17 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 21428755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).