2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile

C13H13N3 — CID 13012172

IUPAC2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(-c2ccccc2)c1C
InChIInChI=1S/C13H13N3/c1-9-10(2)16(13(15)12(9)8-14)11-6-4-3-5-7-11/h3-7H,15H2,1-2H3
InChIKeyFGDJNHMAJYGPOM-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.55
Rot. Bonds1

About 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile

2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile (PubChem CID 13012172) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile
PubChem CID13012172
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(-c2ccccc2)c1C
InChIInChI=1S/C13H13N3/c1-9-10(2)16(13(15)12(9)8-14)11-6-4-3-5-7-11/h3-7H,15H2,1-2H3
InChIKeyFGDJNHMAJYGPOM-UHFFFAOYSA-N
XLogP2.55
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile (CID 13012172) is 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(-c2ccccc2)c1C.
What is the InChIKey of 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile?
The InChIKey is FGDJNHMAJYGPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-9-10(2)16(13(15)12(9)8-14)11-6-4-3-5-7-11/h3-7H,15H2,1-2H3.
What are the key properties of 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile?
2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.55, 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-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 13012172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).