5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile

C8H11N3O — CID 175687523

IUPAC5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile
SMILESCC(C)C1N=C(N)C(C#N)C1=O
InChIInChI=1S/C8H11N3O/c1-4(2)6-7(12)5(3-9)8(10)11-6/h4-6H,1-2H3,(H2,10,11)
InChIKeyXUBMNGHBHQLIAW-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.09
Rot. Bonds1

About 5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile

5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile (PubChem CID 175687523) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile
PubChem CID175687523
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile
SMILESCC(C)C1N=C(N)C(C#N)C1=O
InChIInChI=1S/C8H11N3O/c1-4(2)6-7(12)5(3-9)8(10)11-6/h4-6H,1-2H3,(H2,10,11)
InChIKeyXUBMNGHBHQLIAW-UHFFFAOYSA-N
XLogP0.09
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile?
The IUPAC name of 5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile (CID 175687523) is 5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile?
The canonical SMILES for 5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile is CC(C)C1N=C(N)C(C#N)C1=O.
What is the InChIKey of 5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile?
The InChIKey is XUBMNGHBHQLIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-4(2)6-7(12)5(3-9)8(10)11-6/h4-6H,1-2H3,(H2,10,11).
What are the key properties of 5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile?
5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile has a molecular weight of 165.20 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile is sourced from PubChem (CID 175687523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).