7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene

C16H20I- — CID 163965558

IUPAC7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene
SMILESCC[I-]c1ccc2c(c1)C=CC(C)(CC)C=C2
InChIInChI=1S/C16H20I/c1-4-16(3)10-8-13-6-7-15(17-5-2)12-14(13)9-11-16/h6-12H,4-5H2,1-3H3/q-1
InChIKeyJSYRJWYUVJNYSZ-UHFFFAOYSA-N
MW339.24 g/mol
LogP1.42
Rot. Bonds3

About 7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene

7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene (PubChem CID 163965558) has the molecular formula C16H20I- and a molecular weight of 339.24 g/mol. Its IUPAC name is 7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene.

Molecular Properties

Compound Name7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene
PubChem CID163965558
Molecular FormulaC16H20I-
Molecular Weight339.24 g/mol
Exact Mass339.06
IUPAC Name7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene
SMILESCC[I-]c1ccc2c(c1)C=CC(C)(CC)C=C2
InChIInChI=1S/C16H20I/c1-4-16(3)10-8-13-6-7-15(17-5-2)12-14(13)9-11-16/h6-12H,4-5H2,1-3H3/q-1
InChIKeyJSYRJWYUVJNYSZ-UHFFFAOYSA-N
XLogP1.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene?
The IUPAC name of 7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene (CID 163965558) is 7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene.
What is the SMILES notation for 7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene?
The canonical SMILES for 7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene is CC[I-]c1ccc2c(c1)C=CC(C)(CC)C=C2.
What is the InChIKey of 7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene?
The InChIKey is JSYRJWYUVJNYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20I/c1-4-16(3)10-8-13-6-7-15(17-5-2)12-14(13)9-11-16/h6-12H,4-5H2,1-3H3/q-1.
What are the key properties of 7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene?
7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene has a molecular weight of 339.24 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-ethyliodanuidyl-7-methylbenzo[7]annulene is sourced from PubChem (CID 163965558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).