2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile

C9H12N2O2 — CID 130007873

IUPAC2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile
SMILESCCC(C)C1NC(=O)C(C#N)=C1O
InChIInChI=1S/C9H12N2O2/c1-3-5(2)7-8(12)6(4-10)9(13)11-7/h5,7,12H,3H2,1-2H3,(H,11,13)
InChIKeyLZYVWAAFVSZJHD-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.87
Rot. Bonds2

About 2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile

2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile (PubChem CID 130007873) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile.

Molecular Properties

Compound Name2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile
PubChem CID130007873
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile
SMILESCCC(C)C1NC(=O)C(C#N)=C1O
InChIInChI=1S/C9H12N2O2/c1-3-5(2)7-8(12)6(4-10)9(13)11-7/h5,7,12H,3H2,1-2H3,(H,11,13)
InChIKeyLZYVWAAFVSZJHD-UHFFFAOYSA-N
XLogP0.87
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile?
The IUPAC name of 2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile (CID 130007873) is 2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile.
What is the SMILES notation for 2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile?
The canonical SMILES for 2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile is CCC(C)C1NC(=O)C(C#N)=C1O.
What is the InChIKey of 2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile?
The InChIKey is LZYVWAAFVSZJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-5(2)7-8(12)6(4-10)9(13)11-7/h5,7,12H,3H2,1-2H3,(H,11,13).
What are the key properties of 2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile?
2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile has a molecular weight of 180.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carbonitrile is sourced from PubChem (CID 130007873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).