4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile

C14H9Cl3N2 — CID 104727196

IUPAC4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile
SMILESCc1cc(Cl)c(Nc2cc(Cl)ccc2C#N)cc1Cl
InChIInChI=1S/C14H9Cl3N2/c1-8-4-12(17)14(6-11(8)16)19-13-5-10(15)3-2-9(13)7-18/h2-6,19H,1H3
InChIKeyMRVCEWSYRWUNLE-UHFFFAOYSA-N
MW311.60 g/mol
LogP5.57
Rot. Bonds2

About 4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile

4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile (PubChem CID 104727196) has the molecular formula C14H9Cl3N2 and a molecular weight of 311.60 g/mol. Its IUPAC name is 4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile
PubChem CID104727196
Molecular FormulaC14H9Cl3N2
Molecular Weight311.60 g/mol
Exact Mass309.98
IUPAC Name4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile
SMILESCc1cc(Cl)c(Nc2cc(Cl)ccc2C#N)cc1Cl
InChIInChI=1S/C14H9Cl3N2/c1-8-4-12(17)14(6-11(8)16)19-13-5-10(15)3-2-9(13)7-18/h2-6,19H,1H3
InChIKeyMRVCEWSYRWUNLE-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

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Related Compounds

4-chloro-2-(2,5-dichloroanilino)benzonitrile
CID 55194781
2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
CID 64914595
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
CID 104723789
2-(2,5-dichloro-4-methylanilino)-3-methylbenzonitrile
CID 107107220
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
2-(4-amino-2-fluoroanilino)-4-chlorobenzonitrile
CID 64914398
5-amino-2-(2,5-dichloro-4-methylanilino)pyridine-3-carbonitrile
CID 104725902
4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 55219904
2-methyl-4-(2,4,5-trichloroanilino)benzonitrile
CID 81278130
2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
CID 64914992
4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile
CID 79049328

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile?
The IUPAC name of 4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile (CID 104727196) is 4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile?
The canonical SMILES for 4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile is Cc1cc(Cl)c(Nc2cc(Cl)ccc2C#N)cc1Cl.
What is the InChIKey of 4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile?
The InChIKey is MRVCEWSYRWUNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2/c1-8-4-12(17)14(6-11(8)16)19-13-5-10(15)3-2-9(13)7-18/h2-6,19H,1H3.
What are the key properties of 4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile?
4-chloro-2-(2,5-dichloro-4-methylanilino)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 4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile is sourced from PubChem (CID 104727196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).