1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile

C15H12BrFN4O2 — CID 19875266

IUPAC1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile
SMILESCC(C)Oc1cc(-n2c(C#N)c(C#N)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C15H12BrFN4O2/c1-8(2)23-14-5-11(10(17)4-9(14)16)21-13(7-19)12(6-18)20(3)15(21)22/h4-5,8H,1-3H3
InChIKeyHPSXNXXYJWSNMC-UHFFFAOYSA-N
MW379.19 g/mol
LogP2.61
Rot. Bonds3

About 1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile

1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile (PubChem CID 19875266) has the molecular formula C15H12BrFN4O2 and a molecular weight of 379.19 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile
PubChem CID19875266
Molecular FormulaC15H12BrFN4O2
Molecular Weight379.19 g/mol
Exact Mass378.01
IUPAC Name1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile
SMILESCC(C)Oc1cc(-n2c(C#N)c(C#N)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C15H12BrFN4O2/c1-8(2)23-14-5-11(10(17)4-9(14)16)21-13(7-19)12(6-18)20(3)15(21)22/h4-5,8H,1-3H3
InChIKeyHPSXNXXYJWSNMC-UHFFFAOYSA-N
XLogP2.61
TPSA83.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile (CID 19875266) is 1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile is CC(C)Oc1cc(-n2c(C#N)c(C#N)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of 1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile?
The InChIKey is HPSXNXXYJWSNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4O2/c1-8(2)23-14-5-11(10(17)4-9(14)16)21-13(7-19)12(6-18)20(3)15(21)22/h4-5,8H,1-3H3.
What are the key properties of 1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile?
1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile has a molecular weight of 379.19 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-3-methyl-2-oxoimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 19875266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).