methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate

C13H13ClN2O3 — CID 115534640

IUPACmethyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C#N)cc2Cl)CCO1
InChIInChI=1S/C13H13ClN2O3/c1-18-13(17)12-8-16(4-5-19-12)11-3-2-9(7-15)6-10(11)14/h2-3,6,12H,4-5,8H2,1H3
InChIKeyLVKLQJBOLIOOQK-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.59
Rot. Bonds2

About methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate

methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate (PubChem CID 115534640) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate
PubChem CID115534640
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C#N)cc2Cl)CCO1
InChIInChI=1S/C13H13ClN2O3/c1-18-13(17)12-8-16(4-5-19-12)11-3-2-9(7-15)6-10(11)14/h2-3,6,12H,4-5,8H2,1H3
InChIKeyLVKLQJBOLIOOQK-UHFFFAOYSA-N
XLogP1.59
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate (CID 115534640) is methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate is COC(=O)C1CN(c2ccc(C#N)cc2Cl)CCO1.
What is the InChIKey of methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate?
The InChIKey is LVKLQJBOLIOOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-18-13(17)12-8-16(4-5-19-12)11-3-2-9(7-15)6-10(11)14/h2-3,6,12H,4-5,8H2,1H3.
What are the key properties of methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate?
methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate is sourced from PubChem (CID 115534640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).