(2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate

C13H14BrNO4 — CID 23770658

IUPAC(2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1cccc(Br)c1
InChIInChI=1S/C13H14BrNO4/c14-11-3-1-2-10(8-11)13(17)19-9-12(16)15-4-6-18-7-5-15/h1-3,8H,4-7,9H2
InChIKeyYIKYJNFGFZSOBS-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.46
Rot. Bonds3

About (2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate

(2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate (PubChem CID 23770658) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate
PubChem CID23770658
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1cccc(Br)c1
InChIInChI=1S/C13H14BrNO4/c14-11-3-1-2-10(8-11)13(17)19-9-12(16)15-4-6-18-7-5-15/h1-3,8H,4-7,9H2
InChIKeyYIKYJNFGFZSOBS-UHFFFAOYSA-N
XLogP1.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate (CID 23770658) is (2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate is O=C(OCC(=O)N1CCOCC1)c1cccc(Br)c1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate?
The InChIKey is YIKYJNFGFZSOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-11-3-1-2-10(8-11)13(17)19-9-12(16)15-4-6-18-7-5-15/h1-3,8H,4-7,9H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate?
(2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate has a molecular weight of 328.16 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 3-bromobenzoate is sourced from PubChem (CID 23770658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).