4-(3-iodophenyl)oxane-4-carbonitrile

C12H12INO — CID 11771377

IUPAC4-(3-iodophenyl)oxane-4-carbonitrile
SMILESN#CC1(c2cccc(I)c2)CCOCC1
InChIInChI=1S/C12H12INO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2
InChIKeyTTZTXRNGOWNAAP-UHFFFAOYSA-N
MW313.14 g/mol
LogP2.86
Rot. Bonds1

About 4-(3-iodophenyl)oxane-4-carbonitrile

4-(3-iodophenyl)oxane-4-carbonitrile (PubChem CID 11771377) has the molecular formula C12H12INO and a molecular weight of 313.14 g/mol. Its IUPAC name is 4-(3-iodophenyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-iodophenyl)oxane-4-carbonitrile
PubChem CID11771377
Molecular FormulaC12H12INO
Molecular Weight313.14 g/mol
Exact Mass313.00
IUPAC Name4-(3-iodophenyl)oxane-4-carbonitrile
SMILESN#CC1(c2cccc(I)c2)CCOCC1
InChIInChI=1S/C12H12INO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2
InChIKeyTTZTXRNGOWNAAP-UHFFFAOYSA-N
XLogP2.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.86
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

4-(3,4-dichlorophenyl)oxane-4-carbonitrile
CID 43164277
(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile
CID 125063215
4-(3-iodophenyl)oxane-4-carbaldehyde
CID 18786357
1-(3-hydroxyphenyl)cyclopropane-1-carbonitrile
CID 66875026
2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile
CID 67091360
4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile
CID 177016544
4-(6-amino-3-pyridinyl)oxane-4-carbonitrile
CID 135319720
3-(3-fluorophenyl)oxetane-3-carbonitrile
CID 112707055
4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile
CID 141341547
4-cyano-N-(3-iodophenyl)-4-phenylpiperidine-1-carboxamide
CID 3717988
1-(3-methoxyphenyl)-4-morpholin-4-ylcyclohexane-1-carbonitrile
CID 23133668
4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile
CID 24771961

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodophenyl)oxane-4-carbonitrile?
The IUPAC name of 4-(3-iodophenyl)oxane-4-carbonitrile (CID 11771377) is 4-(3-iodophenyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(3-iodophenyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(3-iodophenyl)oxane-4-carbonitrile is N#CC1(c2cccc(I)c2)CCOCC1.
What is the InChIKey of 4-(3-iodophenyl)oxane-4-carbonitrile?
The InChIKey is TTZTXRNGOWNAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2.
What are the key properties of 4-(3-iodophenyl)oxane-4-carbonitrile?
4-(3-iodophenyl)oxane-4-carbonitrile has a molecular weight of 313.14 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodophenyl)oxane-4-carbonitrile is sourced from PubChem (CID 11771377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).