5-amino-1-benzylpyrrole-3-carbonitrile

C12H11N3 — CID 5325262

IUPAC5-amino-1-benzylpyrrole-3-carbonitrile
SMILESN#Cc1cc(N)n(Cc2ccccc2)c1
InChIInChI=1S/C12H11N3/c13-7-11-6-12(14)15(9-11)8-10-4-2-1-3-5-10/h1-6,9H,8,14H2
InChIKeyZUOZGUFYGQOOHF-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.99
Rot. Bonds2

About 5-amino-1-benzylpyrrole-3-carbonitrile

5-amino-1-benzylpyrrole-3-carbonitrile (PubChem CID 5325262) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-amino-1-benzylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-benzylpyrrole-3-carbonitrile
PubChem CID5325262
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name5-amino-1-benzylpyrrole-3-carbonitrile
SMILESN#Cc1cc(N)n(Cc2ccccc2)c1
InChIInChI=1S/C12H11N3/c13-7-11-6-12(14)15(9-11)8-10-4-2-1-3-5-10/h1-6,9H,8,14H2
InChIKeyZUOZGUFYGQOOHF-UHFFFAOYSA-N
XLogP1.99
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzylpyrrole-3-carbonitrile?
The IUPAC name of 5-amino-1-benzylpyrrole-3-carbonitrile (CID 5325262) is 5-amino-1-benzylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-benzylpyrrole-3-carbonitrile?
The canonical SMILES for 5-amino-1-benzylpyrrole-3-carbonitrile is N#Cc1cc(N)n(Cc2ccccc2)c1.
What is the InChIKey of 5-amino-1-benzylpyrrole-3-carbonitrile?
The InChIKey is ZUOZGUFYGQOOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c13-7-11-6-12(14)15(9-11)8-10-4-2-1-3-5-10/h1-6,9H,8,14H2.
What are the key properties of 5-amino-1-benzylpyrrole-3-carbonitrile?
5-amino-1-benzylpyrrole-3-carbonitrile has a molecular weight of 197.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzylpyrrole-3-carbonitrile is sourced from PubChem (CID 5325262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).