5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide

C16H13BrN2O3 — CID 157010788

IUPAC5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide
SMILESN#CC(C(N)=O)C(CC(=O)c1ccc(Br)cc1)c1ccco1
InChIInChI=1S/C16H13BrN2O3/c17-11-5-3-10(4-6-11)14(20)8-12(13(9-18)16(19)21)15-2-1-7-22-15/h1-7,12-13H,8H2,(H2,19,21)
InChIKeyZYCPJFIKPHGSLH-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.02
Rot. Bonds6

About 5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide

5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide (PubChem CID 157010788) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide
PubChem CID157010788
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide
SMILESN#CC(C(N)=O)C(CC(=O)c1ccc(Br)cc1)c1ccco1
InChIInChI=1S/C16H13BrN2O3/c17-11-5-3-10(4-6-11)14(20)8-12(13(9-18)16(19)21)15-2-1-7-22-15/h1-7,12-13H,8H2,(H2,19,21)
InChIKeyZYCPJFIKPHGSLH-UHFFFAOYSA-N
XLogP3.02
TPSA97.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide?
The IUPAC name of 5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide (CID 157010788) is 5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide.
What is the SMILES notation for 5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide?
The canonical SMILES for 5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide is N#CC(C(N)=O)C(CC(=O)c1ccc(Br)cc1)c1ccco1.
What is the InChIKey of 5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide?
The InChIKey is ZYCPJFIKPHGSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-11-5-3-10(4-6-11)14(20)8-12(13(9-18)16(19)21)15-2-1-7-22-15/h1-7,12-13H,8H2,(H2,19,21).
What are the key properties of 5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide?
5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide has a molecular weight of 361.20 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-cyano-3-(furan-2-yl)-5-oxopentanamide is sourced from PubChem (CID 157010788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).