trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C16H16Br2N2O3 — CID 171976792

IUPACtrans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1cc(C)n(OC(=O)[C@@H]2[C@H](C=C(Br)Br)C2(C)C)c(=O)c1C#N
InChIInChI=1S/C16H16Br2N2O3/c1-8-5-9(2)20(14(21)10(8)7-19)23-15(22)13-11(6-12(17)18)16(13,3)4/h5-6,11,13H,1-4H3/t11-,13-/m0/s1
InChIKeyGGXONNAQVLMUPQ-AAEUAGOBSA-N
MW444.12 g/mol
LogP3.20
Rot. Bonds3

About trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 171976792) has the molecular formula C16H16Br2N2O3 and a molecular weight of 444.12 g/mol. Its IUPAC name is trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID171976792
Molecular FormulaC16H16Br2N2O3
Molecular Weight444.12 g/mol
Exact Mass441.95
IUPAC Nametrans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1cc(C)n(OC(=O)[C@@H]2[C@H](C=C(Br)Br)C2(C)C)c(=O)c1C#N
InChIInChI=1S/C16H16Br2N2O3/c1-8-5-9(2)20(14(21)10(8)7-19)23-15(22)13-11(6-12(17)18)16(13,3)4/h5-6,11,13H,1-4H3/t11-,13-/m0/s1
InChIKeyGGXONNAQVLMUPQ-AAEUAGOBSA-N
XLogP3.20
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.12
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 171976792) is trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1cc(C)n(OC(=O)[C@@H]2[C@H](C=C(Br)Br)C2(C)C)c(=O)c1C#N.
What is the InChIKey of trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is GGXONNAQVLMUPQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H16Br2N2O3/c1-8-5-9(2)20(14(21)10(8)7-19)23-15(22)13-11(6-12(17)18)16(13,3)4/h5-6,11,13H,1-4H3/t11-,13-/m0/s1.
What are the key properties of trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 444.12 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 171976792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).