trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H18Br2N2O3 — CID 139635540

IUPACtrans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Br)Br)[C@@H]1C(=O)OC(C#N)c1ccn(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H18Br2N2O3/c1-21(2)15(10-17(22)23)18(21)20(27)28-16(11-24)14-8-9-25(12-14)19(26)13-6-4-3-5-7-13/h3-10,12,15-16,18H,1-2H3/t15-,16?,18-/m1/s1
InChIKeyATGFVGOZVUHKFC-IFJNFQAOSA-N
MW506.19 g/mol
LogP5.19
Rot. Bonds5

About trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 139635540) has the molecular formula C21H18Br2N2O3 and a molecular weight of 506.19 g/mol. Its IUPAC name is trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID139635540
Molecular FormulaC21H18Br2N2O3
Molecular Weight506.19 g/mol
Exact Mass503.97
IUPAC Nametrans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Br)Br)[C@@H]1C(=O)OC(C#N)c1ccn(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H18Br2N2O3/c1-21(2)15(10-17(22)23)18(21)20(27)28-16(11-24)14-8-9-25(12-14)19(26)13-6-4-3-5-7-13/h3-10,12,15-16,18H,1-2H3/t15-,16?,18-/m1/s1
InChIKeyATGFVGOZVUHKFC-IFJNFQAOSA-N
XLogP5.19
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.19
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

trans-[cyano-(4-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 6432598
sodium;hydride;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 172999698
cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54005947
[cyano-[3-(2-fluorophenoxy)phenyl]methyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123898036
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896
[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 88784729
trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89179630
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
cis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54411095

Frequently Asked Questions

What is the IUPAC name of trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 139635540) is trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Br)Br)[C@@H]1C(=O)OC(C#N)c1ccn(C(=O)c2ccccc2)c1.
What is the InChIKey of trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ATGFVGOZVUHKFC-IFJNFQAOSA-N. The full InChI is InChI=1S/C21H18Br2N2O3/c1-21(2)15(10-17(22)23)18(21)20(27)28-16(11-24)14-8-9-25(12-14)19(26)13-6-4-3-5-7-13/h3-10,12,15-16,18H,1-2H3/t15-,16?,18-/m1/s1.
What are the key properties of trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 506.19 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1-benzoylpyrrol-3-yl)-cyanomethyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 139635540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).