2-(3-iodoanilino)-5-methylbenzonitrile

C14H11IN2 — CID 114016786

IUPAC2-(3-iodoanilino)-5-methylbenzonitrile
SMILESCc1ccc(Nc2cccc(I)c2)c(C#N)c1
InChIInChI=1S/C14H11IN2/c1-10-5-6-14(11(7-10)9-16)17-13-4-2-3-12(15)8-13/h2-8,17H,1H3
InChIKeyAPZQVBMDSIOERL-UHFFFAOYSA-N
MW334.16 g/mol
LogP4.21
Rot. Bonds2

About 2-(3-iodoanilino)-5-methylbenzonitrile

2-(3-iodoanilino)-5-methylbenzonitrile (PubChem CID 114016786) has the molecular formula C14H11IN2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 2-(3-iodoanilino)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-iodoanilino)-5-methylbenzonitrile
PubChem CID114016786
Molecular FormulaC14H11IN2
Molecular Weight334.16 g/mol
Exact Mass334.00
IUPAC Name2-(3-iodoanilino)-5-methylbenzonitrile
SMILESCc1ccc(Nc2cccc(I)c2)c(C#N)c1
InChIInChI=1S/C14H11IN2/c1-10-5-6-14(11(7-10)9-16)17-13-4-2-3-12(15)8-13/h2-8,17H,1H3
InChIKeyAPZQVBMDSIOERL-UHFFFAOYSA-N
XLogP4.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyano-4-methylanilino)benzoic acid
CID 107926588
2-(3,5-dimethylanilino)-5-methylbenzonitrile
CID 107926938
2-(3,4-dimethylanilino)-5-methylbenzonitrile
CID 107926959
2-(4-ethylanilino)-5-methylbenzonitrile
CID 114016768
3-fluoro-4-(3-iodoanilino)benzonitrile
CID 43657311
2-(3-chloroanilino)-4-methylbenzonitrile
CID 55194414
2-fluoro-4-(3-iodoanilino)benzonitrile
CID 113295528
5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile
CID 107927707
2-(2-cyano-4-methylanilino)-3-methoxybenzonitrile
CID 107927968
5-methyl-2-(4-propan-2-yloxyanilino)benzonitrile
CID 107926997
2-(3-ethylanilino)-4-methylbenzonitrile
CID 55195560
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodoanilino)-5-methylbenzonitrile?
The IUPAC name of 2-(3-iodoanilino)-5-methylbenzonitrile (CID 114016786) is 2-(3-iodoanilino)-5-methylbenzonitrile.
What is the SMILES notation for 2-(3-iodoanilino)-5-methylbenzonitrile?
The canonical SMILES for 2-(3-iodoanilino)-5-methylbenzonitrile is Cc1ccc(Nc2cccc(I)c2)c(C#N)c1.
What is the InChIKey of 2-(3-iodoanilino)-5-methylbenzonitrile?
The InChIKey is APZQVBMDSIOERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2/c1-10-5-6-14(11(7-10)9-16)17-13-4-2-3-12(15)8-13/h2-8,17H,1H3.
What are the key properties of 2-(3-iodoanilino)-5-methylbenzonitrile?
2-(3-iodoanilino)-5-methylbenzonitrile has a molecular weight of 334.16 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodoanilino)-5-methylbenzonitrile is sourced from PubChem (CID 114016786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).