7-iodo-1,1,4,4-tetramethyl-3H-isochromene

C13H17IO — CID 143640530

IUPAC7-iodo-1,1,4,4-tetramethyl-3H-isochromene
SMILESCC1(C)COC(C)(C)c2cc(I)ccc21
InChIInChI=1S/C13H17IO/c1-12(2)8-15-13(3,4)11-7-9(14)5-6-10(11)12/h5-7H,8H2,1-4H3
InChIKeyYMLIAAUTCBIPEX-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.83
Rot. Bonds

About 7-iodo-1,1,4,4-tetramethyl-3H-isochromene

7-iodo-1,1,4,4-tetramethyl-3H-isochromene (PubChem CID 143640530) has the molecular formula C13H17IO and a molecular weight of 316.18 g/mol. Its IUPAC name is 7-iodo-1,1,4,4-tetramethyl-3H-isochromene.

Molecular Properties

Compound Name7-iodo-1,1,4,4-tetramethyl-3H-isochromene
PubChem CID143640530
Molecular FormulaC13H17IO
Molecular Weight316.18 g/mol
Exact Mass316.03
IUPAC Name7-iodo-1,1,4,4-tetramethyl-3H-isochromene
SMILESCC1(C)COC(C)(C)c2cc(I)ccc21
InChIInChI=1S/C13H17IO/c1-12(2)8-15-13(3,4)11-7-9(14)5-6-10(11)12/h5-7H,8H2,1-4H3
InChIKeyYMLIAAUTCBIPEX-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.83
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 7-iodo-1,1,4,4-tetramethyl-3H-isochromene?
The IUPAC name of 7-iodo-1,1,4,4-tetramethyl-3H-isochromene (CID 143640530) is 7-iodo-1,1,4,4-tetramethyl-3H-isochromene.
What is the SMILES notation for 7-iodo-1,1,4,4-tetramethyl-3H-isochromene?
The canonical SMILES for 7-iodo-1,1,4,4-tetramethyl-3H-isochromene is CC1(C)COC(C)(C)c2cc(I)ccc21.
What is the InChIKey of 7-iodo-1,1,4,4-tetramethyl-3H-isochromene?
The InChIKey is YMLIAAUTCBIPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO/c1-12(2)8-15-13(3,4)11-7-9(14)5-6-10(11)12/h5-7H,8H2,1-4H3.
What are the key properties of 7-iodo-1,1,4,4-tetramethyl-3H-isochromene?
7-iodo-1,1,4,4-tetramethyl-3H-isochromene has a molecular weight of 316.18 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1,1,4,4-tetramethyl-3H-isochromene is sourced from PubChem (CID 143640530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).