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Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H14ClN5O5 — CID 168631859

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2-c2nn[nH]n2)COC1
InChIInChI=1S/C15H14ClN5O5/c1-24-14(22)10-6-26-7-21(12(10)15(23)25-2)11-5-8(16)3-4-9(11)13-17-19-20-18-13/h3-5H,6-7H2,1-2H3,(H,17,18,19,20)
InChIKeyYUMDVJFTUXIVFD-UHFFFAOYSA-N
MW379.76 g/mol
LogP0.91
Rot. Bonds4

About Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631859) has the molecular formula C15H14ClN5O5 and a molecular weight of 379.76 g/mol. Its IUPAC name is dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound NameDimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631859
Molecular FormulaC15H14ClN5O5
Molecular Weight379.76 g/mol
Exact Mass379.07
IUPAC Namedimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2-c2nn[nH]n2)COC1
InChIInChI=1S/C15H14ClN5O5/c1-24-14(22)10-6-26-7-21(12(10)15(23)25-2)11-5-8(16)3-4-9(11)13-17-19-20-18-13/h3-5H,6-7H2,1-2H3,(H,17,18,19,20)
InChIKeyYUMDVJFTUXIVFD-UHFFFAOYSA-N
XLogP0.91
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631859) is dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2-c2nn[nH]n2)COC1.
What is the InChIKey of Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is YUMDVJFTUXIVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O5/c1-24-14(22)10-6-26-7-21(12(10)15(23)25-2)11-5-8(16)3-4-9(11)13-17-19-20-18-13/h3-5H,6-7H2,1-2H3,(H,17,18,19,20).
What are the key properties of Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 379.76 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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