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

C9H13N3O — CID 175687241

IUPAC5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile
SMILESCCC(C)C1N=C(N)C(C#N)C1=O
InChIInChI=1S/C9H13N3O/c1-3-5(2)7-8(13)6(4-10)9(11)12-7/h5-7H,3H2,1-2H3,(H2,11,12)
InChIKeyLNYSOZOIFVHFSA-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.48
Rot. Bonds2

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

5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile (PubChem CID 175687241) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile
PubChem CID175687241
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile
SMILESCCC(C)C1N=C(N)C(C#N)C1=O
InChIInChI=1S/C9H13N3O/c1-3-5(2)7-8(13)6(4-10)9(11)12-7/h5-7H,3H2,1-2H3,(H2,11,12)
InChIKeyLNYSOZOIFVHFSA-UHFFFAOYSA-N
XLogP0.48
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-4-(5-amino-3,4-dihydro-2H-pyrrol-3-yl)butan-2-one
CID 157956868
5-Amino-2-ethyl-3-oxo-2,4-dihydropyrrole-4-carbonitrile
CID 175687231
5-Amino-3-oxo-2-propan-2-yl-2,4-dihydropyrrole-4-carbonitrile
CID 175687523
5-Amino-2-(2-methylpropyl)-3-oxo-2,4-dihydropyrrole-4-carbonitrile
CID 175687545

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile?
The IUPAC name of 5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile (CID 175687241) is 5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile.
What is the SMILES notation for 5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile?
The canonical SMILES for 5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile is CCC(C)C1N=C(N)C(C#N)C1=O.
What is the InChIKey of 5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile?
The InChIKey is LNYSOZOIFVHFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-5(2)7-8(13)6(4-10)9(11)12-7/h5-7H,3H2,1-2H3,(H2,11,12).
What are the key properties of 5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile?
5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile has a molecular weight of 179.22 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-butan-2-yl-3-oxo-2,4-dihydropyrrole-4-carbonitrile is sourced from PubChem (CID 175687241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).