trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate

C14H11BrN2O2 — CID 139180407

IUPACtrans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2Br)C1(C#N)C#N
InChIInChI=1S/C14H11BrN2O2/c1-2-19-13(18)12-11(14(12,7-16)8-17)9-5-3-4-6-10(9)15/h3-6,11-12H,2H2,1H3/t11-,12+/m0/s1
InChIKeyJNNORIKFVAXWOE-NWDGAFQWSA-N
MW319.16 g/mol
LogP2.76
Rot. Bonds3

About trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate

trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate (PubChem CID 139180407) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate
PubChem CID139180407
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Nametrans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2Br)C1(C#N)C#N
InChIInChI=1S/C14H11BrN2O2/c1-2-19-13(18)12-11(14(12,7-16)8-17)9-5-3-4-6-10(9)15/h3-6,11-12H,2H2,1H3/t11-,12+/m0/s1
InChIKeyJNNORIKFVAXWOE-NWDGAFQWSA-N
XLogP2.76
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
trans-ethyl (1S,2S)-2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 132553582
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 5117402
ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 131530657
2-(2-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
CID 77464542
ethyl 5-(2-cyanophenyl)-3,6-dimethyl-4,5-dihydropyridazine-4-carboxylate
CID 57267274
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710
diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate
CID 139219448
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1049118

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate (CID 139180407) is trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccccc2Br)C1(C#N)C#N.
What is the InChIKey of trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate?
The InChIKey is JNNORIKFVAXWOE-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-2-19-13(18)12-11(14(12,7-16)8-17)9-5-3-4-6-10(9)15/h3-6,11-12H,2H2,1H3/t11-,12+/m0/s1.
What are the key properties of trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate?
trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate has a molecular weight of 319.16 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate is sourced from PubChem (CID 139180407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).