dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C15H18NO4P — CID 101272053

IUPACdimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C(C)=C(C)C1P2CCC#N
InChIInChI=1S/C15H18NO4P/c1-8-9(2)13-11(15(18)20-4)10(14(17)19-3)12(8)21(13)7-5-6-16/h12-13H,5,7H2,1-4H3
InChIKeyYQIMHPYLENXZAH-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.13
Rot. Bonds4

About dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 101272053) has the molecular formula C15H18NO4P and a molecular weight of 307.29 g/mol. Its IUPAC name is dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID101272053
Molecular FormulaC15H18NO4P
Molecular Weight307.29 g/mol
Exact Mass307.10
IUPAC Namedimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C(C)=C(C)C1P2CCC#N
InChIInChI=1S/C15H18NO4P/c1-8-9(2)13-11(15(18)20-4)10(14(17)19-3)12(8)21(13)7-5-6-16/h12-13H,5,7H2,1-4H3
InChIKeyYQIMHPYLENXZAH-UHFFFAOYSA-N
XLogP2.13
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 101272053) is dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C(C)=C(C)C1P2CCC#N.
What is the InChIKey of dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is YQIMHPYLENXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO4P/c1-8-9(2)13-11(15(18)20-4)10(14(17)19-3)12(8)21(13)7-5-6-16/h12-13H,5,7H2,1-4H3.
What are the key properties of dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 307.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-(2-cyanoethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 101272053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).