dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C14H14ClNO6 — CID 168635905

IUPACdimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2O)COC1
InChIInChI=1S/C14H14ClNO6/c1-20-13(18)9-6-22-7-16(12(9)14(19)21-2)10-5-8(15)3-4-11(10)17/h3-5,17H,6-7H2,1-2H3
InChIKeyBHZSPOCHGAGZQJ-UHFFFAOYSA-N
MW327.72 g/mol
LogP1.44
Rot. Bonds3

About dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635905) has the molecular formula C14H14ClNO6 and a molecular weight of 327.72 g/mol. Its IUPAC name is dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635905
Molecular FormulaC14H14ClNO6
Molecular Weight327.72 g/mol
Exact Mass327.05
IUPAC Namedimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2O)COC1
InChIInChI=1S/C14H14ClNO6/c1-20-13(18)9-6-22-7-16(12(9)14(19)21-2)10-5-8(15)3-4-11(10)17/h3-5,17H,6-7H2,1-2H3
InChIKeyBHZSPOCHGAGZQJ-UHFFFAOYSA-N
XLogP1.44
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635905) is dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2O)COC1.
What is the InChIKey of dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is BHZSPOCHGAGZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO6/c1-20-13(18)9-6-22-7-16(12(9)14(19)21-2)10-5-8(15)3-4-11(10)17/h3-5,17H,6-7H2,1-2H3.
What are the key properties of dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 327.72 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).