5-amino-2-pyrrol-1-ylbenzonitrile

C11H9N3 — CID 2797729

IUPAC5-amino-2-pyrrol-1-ylbenzonitrile
SMILESN#Cc1cc(N)ccc1-n1cccc1
InChIInChI=1S/C11H9N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h1-7H,13H2
InChIKeyVDMUMLCWGQEGDZ-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.93
Rot. Bonds1

About 5-amino-2-pyrrol-1-ylbenzonitrile

5-amino-2-pyrrol-1-ylbenzonitrile (PubChem CID 2797729) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-amino-2-pyrrol-1-ylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-pyrrol-1-ylbenzonitrile
PubChem CID2797729
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name5-amino-2-pyrrol-1-ylbenzonitrile
SMILESN#Cc1cc(N)ccc1-n1cccc1
InChIInChI=1S/C11H9N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h1-7H,13H2
InChIKeyVDMUMLCWGQEGDZ-UHFFFAOYSA-N
XLogP1.93
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-pyrrol-1-ylbenzonitrile?
The IUPAC name of 5-amino-2-pyrrol-1-ylbenzonitrile (CID 2797729) is 5-amino-2-pyrrol-1-ylbenzonitrile.
What is the SMILES notation for 5-amino-2-pyrrol-1-ylbenzonitrile?
The canonical SMILES for 5-amino-2-pyrrol-1-ylbenzonitrile is N#Cc1cc(N)ccc1-n1cccc1.
What is the InChIKey of 5-amino-2-pyrrol-1-ylbenzonitrile?
The InChIKey is VDMUMLCWGQEGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h1-7H,13H2.
What are the key properties of 5-amino-2-pyrrol-1-ylbenzonitrile?
5-amino-2-pyrrol-1-ylbenzonitrile has a molecular weight of 183.21 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-pyrrol-1-ylbenzonitrile is sourced from PubChem (CID 2797729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).