1-(2-bromoethyl)pyrrole-2-carbonitrile

C7H7BrN2 — CID 114650712

IUPAC1-(2-bromoethyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCBr
InChIInChI=1S/C7H7BrN2/c8-3-5-10-4-1-2-7(10)6-9/h1-2,4H,3,5H2
InChIKeyRDZBDUBAHOLERN-UHFFFAOYSA-N
MW199.05 g/mol
LogP1.75
Rot. Bonds2

About 1-(2-bromoethyl)pyrrole-2-carbonitrile

1-(2-bromoethyl)pyrrole-2-carbonitrile (PubChem CID 114650712) has the molecular formula C7H7BrN2 and a molecular weight of 199.05 g/mol. Its IUPAC name is 1-(2-bromoethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-bromoethyl)pyrrole-2-carbonitrile
PubChem CID114650712
Molecular FormulaC7H7BrN2
Molecular Weight199.05 g/mol
Exact Mass197.98
IUPAC Name1-(2-bromoethyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCBr
InChIInChI=1S/C7H7BrN2/c8-3-5-10-4-1-2-7(10)6-9/h1-2,4H,3,5H2
InChIKeyRDZBDUBAHOLERN-UHFFFAOYSA-N
XLogP1.75
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropropyl)pyrrole-2-carbonitrile
CID 114650702
1-(4-chlorobutyl)pyrrole-2-carbonitrile
CID 114650701
1-(2-pyridin-4-ylethyl)pyrrole-2-carbonitrile
CID 114652615
1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-2-carbonitrile
CID 114652667
1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile
CID 114650903
1-(2,2-difluoroethyl)pyrrole-2-carbonitrile
CID 84650304
1-(methoxymethyl)pyrrole-2-carbonitrile
CID 112692720
1-[2-(3-aminopyrazol-1-yl)ethyl]pyrrole-2-carbonitrile
CID 114650287
1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile
CID 114650728
1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile
CID 114651386
1-(2-bromoethyl)-2-methylpyrrole
CID 14613880
1-[(2R)-2-hydroxypropyl]pyrrole-2-carbonitrile
CID 106932986

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(2-bromoethyl)pyrrole-2-carbonitrile (CID 114650712) is 1-(2-bromoethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-bromoethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-bromoethyl)pyrrole-2-carbonitrile is N#Cc1cccn1CCBr.
What is the InChIKey of 1-(2-bromoethyl)pyrrole-2-carbonitrile?
The InChIKey is RDZBDUBAHOLERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2/c8-3-5-10-4-1-2-7(10)6-9/h1-2,4H,3,5H2.
What are the key properties of 1-(2-bromoethyl)pyrrole-2-carbonitrile?
1-(2-bromoethyl)pyrrole-2-carbonitrile has a molecular weight of 199.05 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114650712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).