1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile

C9H10N2O — CID 114651433

IUPAC1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile
SMILESCC(=O)C(C)n1cccc1C#N
InChIInChI=1S/C9H10N2O/c1-7(8(2)12)11-5-3-4-9(11)6-10/h3-5,7H,1-2H3
InChIKeyCGKZPFPMGBTKCW-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.51
Rot. Bonds2

About 1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile

1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile (PubChem CID 114651433) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile
PubChem CID114651433
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile
SMILESCC(=O)C(C)n1cccc1C#N
InChIInChI=1S/C9H10N2O/c1-7(8(2)12)11-5-3-4-9(11)6-10/h3-5,7H,1-2H3
InChIKeyCGKZPFPMGBTKCW-UHFFFAOYSA-N
XLogP1.51
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxypropan-2-yl)pyrrole-2-carbonitrile
CID 126976021
N-(3-amino-4-chlorophenyl)-2-(2-cyanopyrrol-1-yl)propanamide
CID 114650376
1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile
CID 112595248
1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile
CID 141169546
N-(5-amino-2-methoxyphenyl)-2-(2-cyanopyrrol-1-yl)propanamide
CID 114650260
2-(2-cyanopyrrol-1-yl)-3-methoxypropanehydrazide
CID 103229889
1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile
CID 56958253
1-[(1S)-1-(2,3-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile
CID 56956922
1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile
CID 56958422
1-[(2R)-2-hydroxypropyl]pyrrole-2-carbonitrile
CID 106932986
2-(2-cyanopyrrol-1-yl)-N-(2-methylpropyl)acetamide
CID 114652625
N-butan-2-yl-2-(2-cyanopyrrol-1-yl)acetamide
CID 114652623

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile (CID 114651433) is 1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile is CC(=O)C(C)n1cccc1C#N.
What is the InChIKey of 1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile?
The InChIKey is CGKZPFPMGBTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-7(8(2)12)11-5-3-4-9(11)6-10/h3-5,7H,1-2H3.
What are the key properties of 1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile?
1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile has a molecular weight of 162.19 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114651433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).