2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile

C13H11Cl2N3 — CID 43159090

IUPAC2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C13H11Cl2N3/c1-7-8(2)18(13(17)10(7)6-16)12-4-3-9(14)5-11(12)15/h3-5H,17H2,1-2H3
InChIKeyQLANLXLNAGCLNU-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.85
Rot. Bonds1

About 2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile

2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 43159090) has the molecular formula C13H11Cl2N3 and a molecular weight of 280.16 g/mol. Its IUPAC name is 2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID43159090
Molecular FormulaC13H11Cl2N3
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C13H11Cl2N3/c1-7-8(2)18(13(17)10(7)6-16)12-4-3-9(14)5-11(12)15/h3-5H,17H2,1-2H3
InChIKeyQLANLXLNAGCLNU-UHFFFAOYSA-N
XLogP3.85
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile (CID 43159090) is 2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(-c2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of 2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is QLANLXLNAGCLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3/c1-7-8(2)18(13(17)10(7)6-16)12-4-3-9(14)5-11(12)15/h3-5H,17H2,1-2H3.
What are the key properties of 2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile?
2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 280.16 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,4-dichlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 43159090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).