methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate

C16H16BrNO5 — CID 67103646

IUPACmethyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2oc(N3CCOC(C)C3)cc(=O)c2c1
InChIInChI=1S/C16H16BrNO5/c1-9-8-18(3-4-22-9)14-7-13(19)11-5-10(16(20)21-2)6-12(17)15(11)23-14/h5-7,9H,3-4,8H2,1-2H3
InChIKeySCCJAABLYRGCNN-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.57
Rot. Bonds2

About methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate

methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate (PubChem CID 67103646) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate
PubChem CID67103646
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Namemethyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2oc(N3CCOC(C)C3)cc(=O)c2c1
InChIInChI=1S/C16H16BrNO5/c1-9-8-18(3-4-22-9)14-7-13(19)11-5-10(16(20)21-2)6-12(17)15(11)23-14/h5-7,9H,3-4,8H2,1-2H3
InChIKeySCCJAABLYRGCNN-UHFFFAOYSA-N
XLogP2.57
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate?
The IUPAC name of methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate (CID 67103646) is methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate.
What is the SMILES notation for methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate?
The canonical SMILES for methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate is COC(=O)c1cc(Br)c2oc(N3CCOC(C)C3)cc(=O)c2c1.
What is the InChIKey of methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate?
The InChIKey is SCCJAABLYRGCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-9-8-18(3-4-22-9)14-7-13(19)11-5-10(16(20)21-2)6-12(17)15(11)23-14/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate?
methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate has a molecular weight of 382.21 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate is sourced from PubChem (CID 67103646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).