5-(bromomethyl)thiophene-2-carbonitrile

C6H4BrNS — CID 10560016

IUPAC5-(bromomethyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(CBr)s1
InChIInChI=1S/C6H4BrNS/c7-3-5-1-2-6(4-8)9-5/h1-2H,3H2
InChIKeyGOXDYXBTGGZHMD-UHFFFAOYSA-N
MW202.08 g/mol
LogP2.51
Rot. Bonds1

About 5-(bromomethyl)thiophene-2-carbonitrile

5-(bromomethyl)thiophene-2-carbonitrile (PubChem CID 10560016) has the molecular formula C6H4BrNS and a molecular weight of 202.08 g/mol. Its IUPAC name is 5-(bromomethyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(bromomethyl)thiophene-2-carbonitrile
PubChem CID10560016
Molecular FormulaC6H4BrNS
Molecular Weight202.08 g/mol
Exact Mass200.92
IUPAC Name5-(bromomethyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(CBr)s1
InChIInChI=1S/C6H4BrNS/c7-3-5-1-2-6(4-8)9-5/h1-2H,3H2
InChIKeyGOXDYXBTGGZHMD-UHFFFAOYSA-N
XLogP2.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.08
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(bromomethyl)thiophene-2-carbonitrile (CID 10560016) is 5-(bromomethyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(bromomethyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(bromomethyl)thiophene-2-carbonitrile is N#Cc1ccc(CBr)s1.
What is the InChIKey of 5-(bromomethyl)thiophene-2-carbonitrile?
The InChIKey is GOXDYXBTGGZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNS/c7-3-5-1-2-6(4-8)9-5/h1-2H,3H2.
What are the key properties of 5-(bromomethyl)thiophene-2-carbonitrile?
5-(bromomethyl)thiophene-2-carbonitrile has a molecular weight of 202.08 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)thiophene-2-carbonitrile is sourced from PubChem (CID 10560016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).