3-(2-iodophenyl)-5-pentylbenzonitrile

C18H18IN — CID 174849277

IUPAC3-(2-iodophenyl)-5-pentylbenzonitrile
SMILESCCCCCc1cc(C#N)cc(-c2ccccc2I)c1
InChIInChI=1S/C18H18IN/c1-2-3-4-7-14-10-15(13-20)12-16(11-14)17-8-5-6-9-18(17)19/h5-6,8-12H,2-4,7H2,1H3
InChIKeyJRPBTFQNRRMOAZ-UHFFFAOYSA-N
MW375.25 g/mol
LogP5.56
Rot. Bonds5

About 3-(2-iodophenyl)-5-pentylbenzonitrile

3-(2-iodophenyl)-5-pentylbenzonitrile (PubChem CID 174849277) has the molecular formula C18H18IN and a molecular weight of 375.25 g/mol. Its IUPAC name is 3-(2-iodophenyl)-5-pentylbenzonitrile.

Molecular Properties

Compound Name3-(2-iodophenyl)-5-pentylbenzonitrile
PubChem CID174849277
Molecular FormulaC18H18IN
Molecular Weight375.25 g/mol
Exact Mass375.05
IUPAC Name3-(2-iodophenyl)-5-pentylbenzonitrile
SMILESCCCCCc1cc(C#N)cc(-c2ccccc2I)c1
InChIInChI=1S/C18H18IN/c1-2-3-4-7-14-10-15(13-20)12-16(11-14)17-8-5-6-9-18(17)19/h5-6,8-12H,2-4,7H2,1H3
InChIKeyJRPBTFQNRRMOAZ-UHFFFAOYSA-N
XLogP5.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.25
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenyl)-5-pentylbenzonitrile?
The IUPAC name of 3-(2-iodophenyl)-5-pentylbenzonitrile (CID 174849277) is 3-(2-iodophenyl)-5-pentylbenzonitrile.
What is the SMILES notation for 3-(2-iodophenyl)-5-pentylbenzonitrile?
The canonical SMILES for 3-(2-iodophenyl)-5-pentylbenzonitrile is CCCCCc1cc(C#N)cc(-c2ccccc2I)c1.
What is the InChIKey of 3-(2-iodophenyl)-5-pentylbenzonitrile?
The InChIKey is JRPBTFQNRRMOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN/c1-2-3-4-7-14-10-15(13-20)12-16(11-14)17-8-5-6-9-18(17)19/h5-6,8-12H,2-4,7H2,1H3.
What are the key properties of 3-(2-iodophenyl)-5-pentylbenzonitrile?
3-(2-iodophenyl)-5-pentylbenzonitrile has a molecular weight of 375.25 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)-5-pentylbenzonitrile is sourced from PubChem (CID 174849277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).