1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile

C16H10BrFN4O2 — CID 19875214

IUPAC1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile
SMILESC#CCOc1cc(-n2c(C#N)c(C#N)n(CC)c2=O)c(F)cc1Br
InChIInChI=1S/C16H10BrFN4O2/c1-3-5-24-15-7-12(11(18)6-10(15)17)22-14(9-20)13(8-19)21(4-2)16(22)23/h1,6-7H,4-5H2,2H3
InChIKeyBSBHEJVQNDXIST-UHFFFAOYSA-N
MW389.18 g/mol
LogP2.32
Rot. Bonds4

About 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile

1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile (PubChem CID 19875214) has the molecular formula C16H10BrFN4O2 and a molecular weight of 389.18 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile
PubChem CID19875214
Molecular FormulaC16H10BrFN4O2
Molecular Weight389.18 g/mol
Exact Mass388.00
IUPAC Name1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile
SMILESC#CCOc1cc(-n2c(C#N)c(C#N)n(CC)c2=O)c(F)cc1Br
InChIInChI=1S/C16H10BrFN4O2/c1-3-5-24-15-7-12(11(18)6-10(15)17)22-14(9-20)13(8-19)21(4-2)16(22)23/h1,6-7H,4-5H2,2H3
InChIKeyBSBHEJVQNDXIST-UHFFFAOYSA-N
XLogP2.32
TPSA83.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile (CID 19875214) is 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile is C#CCOc1cc(-n2c(C#N)c(C#N)n(CC)c2=O)c(F)cc1Br.
What is the InChIKey of 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile?
The InChIKey is BSBHEJVQNDXIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN4O2/c1-3-5-24-15-7-12(11(18)6-10(15)17)22-14(9-20)13(8-19)21(4-2)16(22)23/h1,6-7H,4-5H2,2H3.
What are the key properties of 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile?
1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile has a molecular weight of 389.18 g/mol, XLogP of 2.32, 4 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-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 19875214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).