trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate

C17H18Br2N2O2 — CID 54368020

IUPACtrans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCn1ccc(COC(=O)[C@@H]2[C@H](CC(Br)Br)C2(C)C)c1C#N
InChIInChI=1S/C17H18Br2N2O2/c1-4-6-21-7-5-11(13(21)9-20)10-23-16(22)15-12(8-14(18)19)17(15,2)3/h1,5,7,12,14-15H,6,8,10H2,2-3H3/t12-,15-/m0/s1
InChIKeyURDORNFLXSHJLO-WFASDCNBSA-N
MW442.15 g/mol
LogP3.81
Rot. Bonds6

About trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54368020) has the molecular formula C17H18Br2N2O2 and a molecular weight of 442.15 g/mol. Its IUPAC name is trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54368020
Molecular FormulaC17H18Br2N2O2
Molecular Weight442.15 g/mol
Exact Mass439.97
IUPAC Nametrans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCn1ccc(COC(=O)[C@@H]2[C@H](CC(Br)Br)C2(C)C)c1C#N
InChIInChI=1S/C17H18Br2N2O2/c1-4-6-21-7-5-11(13(21)9-20)10-23-16(22)15-12(8-14(18)19)17(15,2)3/h1,5,7,12,14-15H,6,8,10H2,2-3H3/t12-,15-/m0/s1
InChIKeyURDORNFLXSHJLO-WFASDCNBSA-N
XLogP3.81
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.15
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54368020) is trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate is C#CCn1ccc(COC(=O)[C@@H]2[C@H](CC(Br)Br)C2(C)C)c1C#N.
What is the InChIKey of trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is URDORNFLXSHJLO-WFASDCNBSA-N. The full InChI is InChI=1S/C17H18Br2N2O2/c1-4-6-21-7-5-11(13(21)9-20)10-23-16(22)15-12(8-14(18)19)17(15,2)3/h1,5,7,12,14-15H,6,8,10H2,2-3H3/t12-,15-/m0/s1.
What are the key properties of trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 442.15 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54368020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).