1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile

C8H7BrN2O — CID 141169546

IUPAC1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile
SMILESC[C@H](Br)C(=O)n1cccc1C#N
InChIInChI=1S/C8H7BrN2O/c1-6(9)8(12)11-4-2-3-7(11)5-10/h2-4,6H,1H3/t6-/m0/s1
InChIKeyFYAQXKZOXHOGRZ-LURJTMIESA-N
MW227.06 g/mol
LogP1.78
Rot. Bonds1

About 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile

1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile (PubChem CID 141169546) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile
PubChem CID141169546
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile
SMILESC[C@H](Br)C(=O)n1cccc1C#N
InChIInChI=1S/C8H7BrN2O/c1-6(9)8(12)11-4-2-3-7(11)5-10/h2-4,6H,1H3/t6-/m0/s1
InChIKeyFYAQXKZOXHOGRZ-LURJTMIESA-N
XLogP1.78
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile
CID 114651433
1-(1-hydroxypropan-2-yl)pyrrole-2-carbonitrile
CID 126976021
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
1-[2-tri(propan-2-yl)silylethynyl]pyrrole-2-carbonitrile
CID 132575285
2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107905314
4-(2-bromopropanoyl)benzonitrile
CID 22563379
1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 114651413
1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile
CID 114650728
N-tert-butyl-2-(2-cyanopyrrol-1-yl)acetamide
CID 114652595
ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate
CID 114650558

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile (CID 141169546) is 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile is C[C@H](Br)C(=O)n1cccc1C#N.
What is the InChIKey of 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile?
The InChIKey is FYAQXKZOXHOGRZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-6(9)8(12)11-4-2-3-7(11)5-10/h2-4,6H,1H3/t6-/m0/s1.
What are the key properties of 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile?
1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile has a molecular weight of 227.06 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 141169546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).