dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate

C13H16N2O4 — CID 4293702

IUPACdimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate
SMILESCCCC1(C)C(C#N)(C(=O)OC)C1(C#N)C(=O)OC
InChIInChI=1S/C13H16N2O4/c1-5-6-11(2)12(7-14,9(16)18-3)13(11,8-15)10(17)19-4/h5-6H2,1-4H3
InChIKeyRESNIPCWMFCXIZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.17
Rot. Bonds4

About dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate

dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate (PubChem CID 4293702) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate
PubChem CID4293702
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namedimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate
SMILESCCCC1(C)C(C#N)(C(=O)OC)C1(C#N)C(=O)OC
InChIInChI=1S/C13H16N2O4/c1-5-6-11(2)12(7-14,9(16)18-3)13(11,8-15)10(17)19-4/h5-6H2,1-4H3
InChIKeyRESNIPCWMFCXIZ-UHFFFAOYSA-N
XLogP1.17
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate?
The IUPAC name of dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate (CID 4293702) is dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate is CCCC1(C)C(C#N)(C(=O)OC)C1(C#N)C(=O)OC.
What is the InChIKey of dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate?
The InChIKey is RESNIPCWMFCXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-5-6-11(2)12(7-14,9(16)18-3)13(11,8-15)10(17)19-4/h5-6H2,1-4H3.
What are the key properties of dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate?
dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2-dicyano-3-methyl-3-propylcyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 4293702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).