trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate

C16H15NO6 — CID 2925582

IUPACtrimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
SMILESCOC(=O)C1(C#N)C(c2ccccc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H15NO6/c1-21-12(18)15(9-17)11(10-7-5-4-6-8-10)16(15,13(19)22-2)14(20)23-3/h4-8,11H,1-3H3
InChIKeyYPHDYCJRZGXJRO-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.80
Rot. Bonds4

About trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate

trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate (PubChem CID 2925582) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
PubChem CID2925582
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Nametrimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
SMILESCOC(=O)C1(C#N)C(c2ccccc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H15NO6/c1-21-12(18)15(9-17)11(10-7-5-4-6-8-10)16(15,13(19)22-2)14(20)23-3/h4-8,11H,1-3H3
InChIKeyYPHDYCJRZGXJRO-UHFFFAOYSA-N
XLogP0.80
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate?
The IUPAC name of trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate (CID 2925582) is trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate.
What is the SMILES notation for trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate?
The canonical SMILES for trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate is COC(=O)C1(C#N)C(c2ccccc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate?
The InChIKey is YPHDYCJRZGXJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-21-12(18)15(9-17)11(10-7-5-4-6-8-10)16(15,13(19)22-2)14(20)23-3/h4-8,11H,1-3H3.
What are the key properties of trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate?
trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate has a molecular weight of 317.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate is sourced from PubChem (CID 2925582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).