4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile

C7H3BrClNOS — CID 86618589

IUPAC4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile
SMILESN#Cc1cc(Br)c(C(=O)CCl)s1
InChIInChI=1S/C7H3BrClNOS/c8-5-1-4(3-10)12-7(5)6(11)2-9/h1H,2H2
InChIKeyMAUUMJVRPGOIRJ-UHFFFAOYSA-N
MW264.53 g/mol
LogP2.80
Rot. Bonds2

About 4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile

4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile (PubChem CID 86618589) has the molecular formula C7H3BrClNOS and a molecular weight of 264.53 g/mol. Its IUPAC name is 4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile
PubChem CID86618589
Molecular FormulaC7H3BrClNOS
Molecular Weight264.53 g/mol
Exact Mass262.88
IUPAC Name4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile
SMILESN#Cc1cc(Br)c(C(=O)CCl)s1
InChIInChI=1S/C7H3BrClNOS/c8-5-1-4(3-10)12-7(5)6(11)2-9/h1H,2H2
InChIKeyMAUUMJVRPGOIRJ-UHFFFAOYSA-N
XLogP2.80
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile?
The IUPAC name of 4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile (CID 86618589) is 4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile?
The canonical SMILES for 4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile is N#Cc1cc(Br)c(C(=O)CCl)s1.
What is the InChIKey of 4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile?
The InChIKey is MAUUMJVRPGOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNOS/c8-5-1-4(3-10)12-7(5)6(11)2-9/h1H,2H2.
What are the key properties of 4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile?
4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile has a molecular weight of 264.53 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-chloroacetyl)thiophene-2-carbonitrile is sourced from PubChem (CID 86618589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).