5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide

C13H9BrN2O2 — CID 59654859

IUPAC5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide
SMILESN#CCc1cccc(NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C13H9BrN2O2/c14-12-5-4-11(18-12)13(17)16-10-3-1-2-9(8-10)6-7-15/h1-5,8H,6H2,(H,16,17)
InChIKeyRGENWXYICFVQAJ-UHFFFAOYSA-N
MW305.13 g/mol
LogP3.36
Rot. Bonds3

About 5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide

5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide (PubChem CID 59654859) has the molecular formula C13H9BrN2O2 and a molecular weight of 305.13 g/mol. Its IUPAC name is 5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide
PubChem CID59654859
Molecular FormulaC13H9BrN2O2
Molecular Weight305.13 g/mol
Exact Mass303.98
IUPAC Name5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide
SMILESN#CCc1cccc(NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C13H9BrN2O2/c14-12-5-4-11(18-12)13(17)16-10-3-1-2-9(8-10)6-7-15/h1-5,8H,6H2,(H,16,17)
InChIKeyRGENWXYICFVQAJ-UHFFFAOYSA-N
XLogP3.36
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 108933256
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5-bromo-N-(3-pyrrol-1-ylphenyl)furan-2-carboxamide
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5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide
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2-chloro-N-[3-(cyanomethyl)phenyl]acetamide
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5-bromo-N-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
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5-bromo-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
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CID 9323689

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide (CID 59654859) is 5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide is N#CCc1cccc(NC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide?
The InChIKey is RGENWXYICFVQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2/c14-12-5-4-11(18-12)13(17)16-10-3-1-2-9(8-10)6-7-15/h1-5,8H,6H2,(H,16,17).
What are the key properties of 5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide?
5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide has a molecular weight of 305.13 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 59654859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).