(4-iodocyclohexa-1,3-dien-1-yl) acetate

C8H9IO2 — CID 147154384

IUPAC(4-iodocyclohexa-1,3-dien-1-yl) acetate
SMILESCC(=O)OC1=CC=C(I)CC1
InChIInChI=1S/C8H9IO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2,4H,3,5H2,1H3
InChIKeyBUPJTZOSVZMEMX-UHFFFAOYSA-N
MW264.06 g/mol
LogP2.55
Rot. Bonds1

About (4-iodocyclohexa-1,3-dien-1-yl) acetate

(4-iodocyclohexa-1,3-dien-1-yl) acetate (PubChem CID 147154384) has the molecular formula C8H9IO2 and a molecular weight of 264.06 g/mol. Its IUPAC name is (4-iodocyclohexa-1,3-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-iodocyclohexa-1,3-dien-1-yl) acetate
PubChem CID147154384
Molecular FormulaC8H9IO2
Molecular Weight264.06 g/mol
Exact Mass263.96
IUPAC Name(4-iodocyclohexa-1,3-dien-1-yl) acetate
SMILESCC(=O)OC1=CC=C(I)CC1
InChIInChI=1S/C8H9IO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2,4H,3,5H2,1H3
InChIKeyBUPJTZOSVZMEMX-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate
CID 145345549
(4-oxocyclohexen-1-yl) acetate
CID 175199899
cyclopenten-1-yl acetate
CID 4640893
(3-oxocyclohexen-1-yl) acetate
CID 2755443
(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
(3-methylcycloocten-1-yl) acetate
CID 73165739
[4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate
CID 163631570
4-methoxycyclohexa-1,3-diene-1-carboxamide
CID 19773130
[3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate
CID 14060582
(3-tert-butylcyclohexen-1-yl) acetate
CID 12692083
(6-acetamido-3,4-dihydronaphthalen-2-yl) acetate
CID 70154325
(1-acetyl-4-methylimidazol-2-yl) acetate
CID 45119345

Frequently Asked Questions

What is the IUPAC name of (4-iodocyclohexa-1,3-dien-1-yl) acetate?
The IUPAC name of (4-iodocyclohexa-1,3-dien-1-yl) acetate (CID 147154384) is (4-iodocyclohexa-1,3-dien-1-yl) acetate.
What is the SMILES notation for (4-iodocyclohexa-1,3-dien-1-yl) acetate?
The canonical SMILES for (4-iodocyclohexa-1,3-dien-1-yl) acetate is CC(=O)OC1=CC=C(I)CC1.
What is the InChIKey of (4-iodocyclohexa-1,3-dien-1-yl) acetate?
The InChIKey is BUPJTZOSVZMEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2,4H,3,5H2,1H3.
What are the key properties of (4-iodocyclohexa-1,3-dien-1-yl) acetate?
(4-iodocyclohexa-1,3-dien-1-yl) acetate has a molecular weight of 264.06 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodocyclohexa-1,3-dien-1-yl) acetate is sourced from PubChem (CID 147154384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).