[2-(2-iodoanilino)cycloocten-1-yl] acetate

C16H20INO2 — CID 175152447

IUPAC[2-(2-iodoanilino)cycloocten-1-yl] acetate
SMILESCC(=O)OC1=C(Nc2ccccc2I)CCCCCC1
InChIInChI=1S/C16H20INO2/c1-12(19)20-16-11-5-3-2-4-10-15(16)18-14-9-7-6-8-13(14)17/h6-9,18H,2-5,10-11H2,1H3
InChIKeyHUTAPQRIKOCDFT-UHFFFAOYSA-N
MW385.25 g/mol
LogP4.83
Rot. Bonds3

About [2-(2-iodoanilino)cycloocten-1-yl] acetate

[2-(2-iodoanilino)cycloocten-1-yl] acetate (PubChem CID 175152447) has the molecular formula C16H20INO2 and a molecular weight of 385.25 g/mol. Its IUPAC name is [2-(2-iodoanilino)cycloocten-1-yl] acetate.

Molecular Properties

Compound Name[2-(2-iodoanilino)cycloocten-1-yl] acetate
PubChem CID175152447
Molecular FormulaC16H20INO2
Molecular Weight385.25 g/mol
Exact Mass385.05
IUPAC Name[2-(2-iodoanilino)cycloocten-1-yl] acetate
SMILESCC(=O)OC1=C(Nc2ccccc2I)CCCCCC1
InChIInChI=1S/C16H20INO2/c1-12(19)20-16-11-5-3-2-4-10-15(16)18-14-9-7-6-8-13(14)17/h6-9,18H,2-5,10-11H2,1H3
InChIKeyHUTAPQRIKOCDFT-UHFFFAOYSA-N
XLogP4.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxycyclohexene-1-carboxylic acid
CID 175607129
2-(2-iodoanilino)cyclohex-2-en-1-one
CID 23199403
2-(azocan-1-ium-1-yl)-N-(2-iodophenyl)acetamide
CID 2655331
[2-(2-iodophenyl)phenyl] acetate
CID 134890357
methyl 3-(2-iodoanilino)but-2-enoate
CID 71340649
2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid
CID 67705724
4-(2-iodoanilino)butan-2-one
CID 71353813
2-amino-N-(2-iodophenyl)-2-methylpropanamide
CID 61264402
CID 101066034
CID 101066034
N-(2-iodophenyl)-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 97455792
1-cyclohexyl-3-(2-iodophenyl)-1-methylurea
CID 108868896
methyl 2-anilinocyclooctene-1-carboxylate
CID 50935801

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoanilino)cycloocten-1-yl] acetate?
The IUPAC name of [2-(2-iodoanilino)cycloocten-1-yl] acetate (CID 175152447) is [2-(2-iodoanilino)cycloocten-1-yl] acetate.
What is the SMILES notation for [2-(2-iodoanilino)cycloocten-1-yl] acetate?
The canonical SMILES for [2-(2-iodoanilino)cycloocten-1-yl] acetate is CC(=O)OC1=C(Nc2ccccc2I)CCCCCC1.
What is the InChIKey of [2-(2-iodoanilino)cycloocten-1-yl] acetate?
The InChIKey is HUTAPQRIKOCDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO2/c1-12(19)20-16-11-5-3-2-4-10-15(16)18-14-9-7-6-8-13(14)17/h6-9,18H,2-5,10-11H2,1H3.
What are the key properties of [2-(2-iodoanilino)cycloocten-1-yl] acetate?
[2-(2-iodoanilino)cycloocten-1-yl] acetate has a molecular weight of 385.25 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoanilino)cycloocten-1-yl] acetate is sourced from PubChem (CID 175152447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).