diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate

C14H18Br2N2O4 — CID 124846420

IUPACdiethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
SMILESCCOC(=O)N1[C@H]2C=C[C@@H]([C@H]3[C@@H](Br)[C@@H](Br)[C@H]32)N1C(=O)OCC
InChIInChI=1S/C14H18Br2N2O4/c1-3-21-13(19)17-7-5-6-8(18(17)14(20)22-4-2)10-9(7)11(15)12(10)16/h5-12H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12+/m0/s1
InChIKeyITNNVRMPCOZLJK-IQMQYZSSSA-N
MW438.12 g/mol
LogP2.91
Rot. Bonds2

About diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate

diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate (PubChem CID 124846420) has the molecular formula C14H18Br2N2O4 and a molecular weight of 438.12 g/mol. Its IUPAC name is diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
PubChem CID124846420
Molecular FormulaC14H18Br2N2O4
Molecular Weight438.12 g/mol
Exact Mass435.96
IUPAC Namediethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
SMILESCCOC(=O)N1[C@H]2C=C[C@@H]([C@H]3[C@@H](Br)[C@@H](Br)[C@H]32)N1C(=O)OCC
InChIInChI=1S/C14H18Br2N2O4/c1-3-21-13(19)17-7-5-6-8(18(17)14(20)22-4-2)10-9(7)11(15)12(10)16/h5-12H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12+/m0/s1
InChIKeyITNNVRMPCOZLJK-IQMQYZSSSA-N
XLogP2.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.12
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 98556608
diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The IUPAC name of diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate (CID 124846420) is diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate is CCOC(=O)N1[C@H]2C=C[C@@H]([C@H]3[C@@H](Br)[C@@H](Br)[C@H]32)N1C(=O)OCC.
What is the InChIKey of diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The InChIKey is ITNNVRMPCOZLJK-IQMQYZSSSA-N. The full InChI is InChI=1S/C14H18Br2N2O4/c1-3-21-13(19)17-7-5-6-8(18(17)14(20)22-4-2)10-9(7)11(15)12(10)16/h5-12H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12+/m0/s1.
What are the key properties of diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate has a molecular weight of 438.12 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate is sourced from PubChem (CID 124846420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).