2-methyl-4-(2,4,5-trichloroanilino)benzonitrile

C14H9Cl3N2 — CID 81278130

IUPAC2-methyl-4-(2,4,5-trichloroanilino)benzonitrile
SMILESCc1cc(Nc2cc(Cl)c(Cl)cc2Cl)ccc1C#N
InChIInChI=1S/C14H9Cl3N2/c1-8-4-10(3-2-9(8)7-18)19-14-6-12(16)11(15)5-13(14)17/h2-6,19H,1H3
InChIKeyINVIQWAEKUXZDP-UHFFFAOYSA-N
MW311.60 g/mol
LogP5.57
Rot. Bonds2

About 2-methyl-4-(2,4,5-trichloroanilino)benzonitrile

2-methyl-4-(2,4,5-trichloroanilino)benzonitrile (PubChem CID 81278130) has the molecular formula C14H9Cl3N2 and a molecular weight of 311.60 g/mol. Its IUPAC name is 2-methyl-4-(2,4,5-trichloroanilino)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(2,4,5-trichloroanilino)benzonitrile
PubChem CID81278130
Molecular FormulaC14H9Cl3N2
Molecular Weight311.60 g/mol
Exact Mass309.98
IUPAC Name2-methyl-4-(2,4,5-trichloroanilino)benzonitrile
SMILESCc1cc(Nc2cc(Cl)c(Cl)cc2Cl)ccc1C#N
InChIInChI=1S/C14H9Cl3N2/c1-8-4-10(3-2-9(8)7-18)19-14-6-12(16)11(15)5-13(14)17/h2-6,19H,1H3
InChIKeyINVIQWAEKUXZDP-UHFFFAOYSA-N
XLogP5.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
CID 81282579
4-(4-chloroanilino)-2-methylbenzonitrile
CID 81277228
4-(2,5-dimethylanilino)-2-methylbenzonitrile
CID 81277304
2-chloro-4-(2,4-dimethylanilino)benzonitrile
CID 55194599
4-(2-chlorohydrazinyl)-2-methylbenzonitrile
CID 22118357
4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile
CID 104727196
4-(3-chloro-4-methylanilino)-2,3-difluorobenzonitrile
CID 107933151
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
CID 107635147
2-chloro-4-(5-fluoro-2-methylanilino)benzonitrile
CID 55194420
2-methyl-4-(2-propylanilino)benzonitrile
CID 81281672
4-hydrazinyl-2-methylbenzonitrile;hydrochloride
CID 46915033
4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile
CID 81282666

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,4,5-trichloroanilino)benzonitrile?
The IUPAC name of 2-methyl-4-(2,4,5-trichloroanilino)benzonitrile (CID 81278130) is 2-methyl-4-(2,4,5-trichloroanilino)benzonitrile.
What is the SMILES notation for 2-methyl-4-(2,4,5-trichloroanilino)benzonitrile?
The canonical SMILES for 2-methyl-4-(2,4,5-trichloroanilino)benzonitrile is Cc1cc(Nc2cc(Cl)c(Cl)cc2Cl)ccc1C#N.
What is the InChIKey of 2-methyl-4-(2,4,5-trichloroanilino)benzonitrile?
The InChIKey is INVIQWAEKUXZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2/c1-8-4-10(3-2-9(8)7-18)19-14-6-12(16)11(15)5-13(14)17/h2-6,19H,1H3.
What are the key properties of 2-methyl-4-(2,4,5-trichloroanilino)benzonitrile?
2-methyl-4-(2,4,5-trichloroanilino)benzonitrile has a molecular weight of 311.60 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,4,5-trichloroanilino)benzonitrile is sourced from PubChem (CID 81278130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).