2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile

C13H10Cl3N3 — CID 43336932

IUPAC2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(-c2c(Cl)cc(Cl)cc2Cl)c1C
InChIInChI=1S/C13H10Cl3N3/c1-6-7(2)19(13(18)9(6)5-17)12-10(15)3-8(14)4-11(12)16/h3-4H,18H2,1-2H3
InChIKeyAIKXVMAUSUIZAH-UHFFFAOYSA-N
MW314.60 g/mol
LogP4.51
Rot. Bonds1

About 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile

2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile (PubChem CID 43336932) has the molecular formula C13H10Cl3N3 and a molecular weight of 314.60 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile
PubChem CID43336932
Molecular FormulaC13H10Cl3N3
Molecular Weight314.60 g/mol
Exact Mass312.99
IUPAC Name2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(-c2c(Cl)cc(Cl)cc2Cl)c1C
InChIInChI=1S/C13H10Cl3N3/c1-6-7(2)19(13(18)9(6)5-17)12-10(15)3-8(14)4-11(12)16/h3-4H,18H2,1-2H3
InChIKeyAIKXVMAUSUIZAH-UHFFFAOYSA-N
XLogP4.51
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile (CID 43336932) is 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(-c2c(Cl)cc(Cl)cc2Cl)c1C.
What is the InChIKey of 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
The InChIKey is AIKXVMAUSUIZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3N3/c1-6-7(2)19(13(18)9(6)5-17)12-10(15)3-8(14)4-11(12)16/h3-4H,18H2,1-2H3.
What are the key properties of 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile has a molecular weight of 314.60 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 43336932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).