(4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate

C13H16ClNO3 — CID 977157

IUPAC(4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate
SMILESCc1cc(OC(=O)N2CCOCC2)cc(C)c1Cl
InChIInChI=1S/C13H16ClNO3/c1-9-7-11(8-10(2)12(9)14)18-13(16)15-3-5-17-6-4-15/h7-8H,3-6H2,1-2H3
InChIKeyHOCAVOXOZWZNRN-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.79
Rot. Bonds1

About (4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate

(4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate (PubChem CID 977157) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate
PubChem CID977157
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate
SMILESCc1cc(OC(=O)N2CCOCC2)cc(C)c1Cl
InChIInChI=1S/C13H16ClNO3/c1-9-7-11(8-10(2)12(9)14)18-13(16)15-3-5-17-6-4-15/h7-8H,3-6H2,1-2H3
InChIKeyHOCAVOXOZWZNRN-UHFFFAOYSA-N
XLogP2.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate (CID 977157) is (4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate is Cc1cc(OC(=O)N2CCOCC2)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate?
The InChIKey is HOCAVOXOZWZNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-7-11(8-10(2)12(9)14)18-13(16)15-3-5-17-6-4-15/h7-8H,3-6H2,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate?
(4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate has a molecular weight of 269.73 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) morpholine-4-carboxylate is sourced from PubChem (CID 977157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).