4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile

C11H6IN3 — CID 155283702

IUPAC4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile
SMILESCc1c(C)c(C#N)c(C#N)c(C#N)c1I
InChIInChI=1S/C11H6IN3/c1-6-7(2)11(12)10(5-15)9(4-14)8(6)3-13/h1-2H3
InChIKeyASNVGNCZBDVMSK-UHFFFAOYSA-N
MW307.09 g/mol
LogP2.52
Rot. Bonds

About 4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile

4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile (PubChem CID 155283702) has the molecular formula C11H6IN3 and a molecular weight of 307.09 g/mol. Its IUPAC name is 4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile.

Molecular Properties

Compound Name4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile
PubChem CID155283702
Molecular FormulaC11H6IN3
Molecular Weight307.09 g/mol
Exact Mass306.96
IUPAC Name4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile
SMILESCc1c(C)c(C#N)c(C#N)c(C#N)c1I
InChIInChI=1S/C11H6IN3/c1-6-7(2)11(12)10(5-15)9(4-14)8(6)3-13/h1-2H3
InChIKeyASNVGNCZBDVMSK-UHFFFAOYSA-N
XLogP2.52
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene;2,3,4,5-tetramethyl-6-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,4,6-tetramethyl-5-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,5-trimethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene-1,4-dicarbonitrile;2,4,5-trimethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile;2,4,6-trimethyl-5-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile;bis(3,4,6-trimethyl-5-(2,3,4,5,6-pentamethylphenyl)benzene-1,2-dicarbonitrile)
CID 161284975
2-bromo-5-iodo-4,6-dimethylpyridine-3-carbonitrile
CID 135395004
benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate
CID 138649763
bis(2-(2-cyano-3,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile);2-(3-cyano-2,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile;2-(4-cyano-2,3,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile;2,3,4,5-tetramethyl-6-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,4,6-tetramethyl-5-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,5,6-tetramethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile;4,5,6-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile
CID 158113945
2-(2-cyano-3,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile;bis(2-(3-cyano-2,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile);bis(3-(3-cyano-2,4,5,6-tetramethylphenyl)-2,4,5,6-tetramethylbenzonitrile);3-(4-cyano-2,3,5,6-tetramethylphenyl)-2,4,5,6-tetramethylbenzonitrile;2,3,5-trimethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene-1,4-dicarbonitrile;2,4,6-trimethyl-5-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile
CID 161179009
3-fluoro-6-iodo-2-methylbenzonitrile
CID 154845403
2,4,6-trihydroxy-3,5-diiodobenzonitrile
CID 166806871
2,4-difluoro-6-methylbenzene-1,3,5-tricarbonitrile
CID 167515087
3,6-dimethylbenzene-1,2,4-tricarbonitrile
CID 12732461
1,6,7,10-tetramethylfluoranthene-8,9-dicarbonitrile
CID 139203251
2,4,5-trimethylthiophene-3-carbonitrile
CID 20818008
2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile
CID 23382496

Frequently Asked Questions

What is the IUPAC name of 4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile?
The IUPAC name of 4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile (CID 155283702) is 4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile.
What is the SMILES notation for 4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile?
The canonical SMILES for 4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile is Cc1c(C)c(C#N)c(C#N)c(C#N)c1I.
What is the InChIKey of 4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile?
The InChIKey is ASNVGNCZBDVMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6IN3/c1-6-7(2)11(12)10(5-15)9(4-14)8(6)3-13/h1-2H3.
What are the key properties of 4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile?
4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile has a molecular weight of 307.09 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5,6-dimethylbenzene-1,2,3-tricarbonitrile is sourced from PubChem (CID 155283702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).