3-iodo-6-pentylbenzene-1,2-dicarbonitrile

C13H13IN2 — CID 141320938

IUPAC3-iodo-6-pentylbenzene-1,2-dicarbonitrile
SMILESCCCCCc1ccc(I)c(C#N)c1C#N
InChIInChI=1S/C13H13IN2/c1-2-3-4-5-10-6-7-13(14)12(9-16)11(10)8-15/h6-7H,2-5H2,1H3
InChIKeyMYIHDHPCJHDLQA-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.77
Rot. Bonds4

About 3-iodo-6-pentylbenzene-1,2-dicarbonitrile

3-iodo-6-pentylbenzene-1,2-dicarbonitrile (PubChem CID 141320938) has the molecular formula C13H13IN2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-iodo-6-pentylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-iodo-6-pentylbenzene-1,2-dicarbonitrile
PubChem CID141320938
Molecular FormulaC13H13IN2
Molecular Weight324.17 g/mol
Exact Mass324.01
IUPAC Name3-iodo-6-pentylbenzene-1,2-dicarbonitrile
SMILESCCCCCc1ccc(I)c(C#N)c1C#N
InChIInChI=1S/C13H13IN2/c1-2-3-4-5-10-6-7-13(14)12(9-16)11(10)8-15/h6-7H,2-5H2,1H3
InChIKeyMYIHDHPCJHDLQA-UHFFFAOYSA-N
XLogP3.77
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile
CID 14365779
1-iodo-2,3,4-tri(nonyl)benzene
CID 70513749
2,3-difluoro-1-hexyl-4-iodobenzene
CID 19911038
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
2-docosyl-4,6-dimethylbenzonitrile
CID 170695843
5-hydroxy-2-pentylbenzonitrile
CID 20571558
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile
CID 141320943

Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-pentylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-iodo-6-pentylbenzene-1,2-dicarbonitrile (CID 141320938) is 3-iodo-6-pentylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-iodo-6-pentylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-iodo-6-pentylbenzene-1,2-dicarbonitrile is CCCCCc1ccc(I)c(C#N)c1C#N.
What is the InChIKey of 3-iodo-6-pentylbenzene-1,2-dicarbonitrile?
The InChIKey is MYIHDHPCJHDLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2/c1-2-3-4-5-10-6-7-13(14)12(9-16)11(10)8-15/h6-7H,2-5H2,1H3.
What are the key properties of 3-iodo-6-pentylbenzene-1,2-dicarbonitrile?
3-iodo-6-pentylbenzene-1,2-dicarbonitrile has a molecular weight of 324.17 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-pentylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 141320938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).