3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

C15H14BrFN2O2 — CID 151590841

IUPAC3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2Br)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C15H14BrFN2O2/c1-14(2)8-15(21-3,5-9(6-18)13(14)20)12-11(16)4-10(17)7-19-12/h4-5,7H,8H2,1-3H3
InChIKeyQIMAIJUNIXIXKO-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.27
Rot. Bonds2

About 3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 151590841) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID151590841
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2Br)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C15H14BrFN2O2/c1-14(2)8-15(21-3,5-9(6-18)13(14)20)12-11(16)4-10(17)7-19-12/h4-5,7H,8H2,1-3H3
InChIKeyQIMAIJUNIXIXKO-UHFFFAOYSA-N
XLogP3.27
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 151590841) is 3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is COC1(c2ncc(F)cc2Br)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is QIMAIJUNIXIXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-14(2)8-15(21-3,5-9(6-18)13(14)20)12-11(16)4-10(17)7-19-12/h4-5,7H,8H2,1-3H3.
What are the key properties of 3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 353.19 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 151590841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).