2-(3,5-dichloro-4-iodophenyl)acetonitrile

C8H4Cl2IN — CID 134125339

IUPAC2-(3,5-dichloro-4-iodophenyl)acetonitrile
SMILESN#CCc1cc(Cl)c(I)c(Cl)c1
InChIInChI=1S/C8H4Cl2IN/c9-6-3-5(1-2-12)4-7(10)8(6)11/h3-4H,1H2
InChIKeyUSCCPRLPYQTKFG-UHFFFAOYSA-N
MW311.94 g/mol
LogP3.66
Rot. Bonds1

About 2-(3,5-dichloro-4-iodophenyl)acetonitrile

2-(3,5-dichloro-4-iodophenyl)acetonitrile (PubChem CID 134125339) has the molecular formula C8H4Cl2IN and a molecular weight of 311.94 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-iodophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dichloro-4-iodophenyl)acetonitrile
PubChem CID134125339
Molecular FormulaC8H4Cl2IN
Molecular Weight311.94 g/mol
Exact Mass310.88
IUPAC Name2-(3,5-dichloro-4-iodophenyl)acetonitrile
SMILESN#CCc1cc(Cl)c(I)c(Cl)c1
InChIInChI=1S/C8H4Cl2IN/c9-6-3-5(1-2-12)4-7(10)8(6)11/h3-4H,1H2
InChIKeyUSCCPRLPYQTKFG-UHFFFAOYSA-N
XLogP3.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.94
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
CID 131367574
2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878
2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile
CID 168542594
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
[2-chloro-4-(cyanomethyl)phenyl]boronic acid
CID 75485751
2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134637823
2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84789367
2-[4-chloro-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile
CID 118800127
2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
CID 90143526
2-(3,4-dihydroxy-5-iodophenyl)acetonitrile
CID 15133322
2-[3,5-bis(trichloromethyl)phenyl]acetonitrile
CID 155920298
2-(7-chloro-2-oxo-1,3-dihydroindol-5-yl)acetonitrile
CID 84779277

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-iodophenyl)acetonitrile?
The IUPAC name of 2-(3,5-dichloro-4-iodophenyl)acetonitrile (CID 134125339) is 2-(3,5-dichloro-4-iodophenyl)acetonitrile.
What is the SMILES notation for 2-(3,5-dichloro-4-iodophenyl)acetonitrile?
The canonical SMILES for 2-(3,5-dichloro-4-iodophenyl)acetonitrile is N#CCc1cc(Cl)c(I)c(Cl)c1.
What is the InChIKey of 2-(3,5-dichloro-4-iodophenyl)acetonitrile?
The InChIKey is USCCPRLPYQTKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2IN/c9-6-3-5(1-2-12)4-7(10)8(6)11/h3-4H,1H2.
What are the key properties of 2-(3,5-dichloro-4-iodophenyl)acetonitrile?
2-(3,5-dichloro-4-iodophenyl)acetonitrile has a molecular weight of 311.94 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-iodophenyl)acetonitrile is sourced from PubChem (CID 134125339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).