5-amino-1-tert-butylpyrrole-3-carbonitrile

C9H13N3 — CID 10313261

IUPAC5-amino-1-tert-butylpyrrole-3-carbonitrile
SMILESCC(C)(C)n1cc(C#N)cc1N
InChIInChI=1S/C9H13N3/c1-9(2,3)12-6-7(5-10)4-8(12)11/h4,6H,11H2,1-3H3
InChIKeyHPWLCRFUNOGQMD-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.70
Rot. Bonds

About 5-amino-1-tert-butylpyrrole-3-carbonitrile

5-amino-1-tert-butylpyrrole-3-carbonitrile (PubChem CID 10313261) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-amino-1-tert-butylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butylpyrrole-3-carbonitrile
PubChem CID10313261
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name5-amino-1-tert-butylpyrrole-3-carbonitrile
SMILESCC(C)(C)n1cc(C#N)cc1N
InChIInChI=1S/C9H13N3/c1-9(2,3)12-6-7(5-10)4-8(12)11/h4,6H,11H2,1-3H3
InChIKeyHPWLCRFUNOGQMD-UHFFFAOYSA-N
XLogP1.70
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butylpyrrole-3-carbonitrile?
The IUPAC name of 5-amino-1-tert-butylpyrrole-3-carbonitrile (CID 10313261) is 5-amino-1-tert-butylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-tert-butylpyrrole-3-carbonitrile?
The canonical SMILES for 5-amino-1-tert-butylpyrrole-3-carbonitrile is CC(C)(C)n1cc(C#N)cc1N.
What is the InChIKey of 5-amino-1-tert-butylpyrrole-3-carbonitrile?
The InChIKey is HPWLCRFUNOGQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-9(2,3)12-6-7(5-10)4-8(12)11/h4,6H,11H2,1-3H3.
What are the key properties of 5-amino-1-tert-butylpyrrole-3-carbonitrile?
5-amino-1-tert-butylpyrrole-3-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butylpyrrole-3-carbonitrile is sourced from PubChem (CID 10313261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).