(4-iodophenyl)-(5-methyloxolan-3-yl)methanone

C12H13IO2 — CID 114824694

IUPAC(4-iodophenyl)-(5-methyloxolan-3-yl)methanone
SMILESCC1CC(C(=O)c2ccc(I)cc2)CO1
InChIInChI=1S/C12H13IO2/c1-8-6-10(7-15-8)12(14)9-2-4-11(13)5-3-9/h2-5,8,10H,6-7H2,1H3
InChIKeyFJWDBGGBPVYNMP-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.90
Rot. Bonds2

About (4-iodophenyl)-(5-methyloxolan-3-yl)methanone

(4-iodophenyl)-(5-methyloxolan-3-yl)methanone (PubChem CID 114824694) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is (4-iodophenyl)-(5-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name(4-iodophenyl)-(5-methyloxolan-3-yl)methanone
PubChem CID114824694
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name(4-iodophenyl)-(5-methyloxolan-3-yl)methanone
SMILESCC1CC(C(=O)c2ccc(I)cc2)CO1
InChIInChI=1S/C12H13IO2/c1-8-6-10(7-15-8)12(14)9-2-4-11(13)5-3-9/h2-5,8,10H,6-7H2,1H3
InChIKeyFJWDBGGBPVYNMP-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)-(5-methyloxolan-3-yl)methanone?
The IUPAC name of (4-iodophenyl)-(5-methyloxolan-3-yl)methanone (CID 114824694) is (4-iodophenyl)-(5-methyloxolan-3-yl)methanone.
What is the SMILES notation for (4-iodophenyl)-(5-methyloxolan-3-yl)methanone?
The canonical SMILES for (4-iodophenyl)-(5-methyloxolan-3-yl)methanone is CC1CC(C(=O)c2ccc(I)cc2)CO1.
What is the InChIKey of (4-iodophenyl)-(5-methyloxolan-3-yl)methanone?
The InChIKey is FJWDBGGBPVYNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO2/c1-8-6-10(7-15-8)12(14)9-2-4-11(13)5-3-9/h2-5,8,10H,6-7H2,1H3.
What are the key properties of (4-iodophenyl)-(5-methyloxolan-3-yl)methanone?
(4-iodophenyl)-(5-methyloxolan-3-yl)methanone has a molecular weight of 316.14 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)-(5-methyloxolan-3-yl)methanone is sourced from PubChem (CID 114824694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).