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

C15H15N5O5 — CID 168634459

IUPACdimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3cnnn3)cc2)COC1
InChIInChI=1S/C15H15N5O5/c1-23-14(21)12-7-25-9-19(13(12)15(22)24-2)10-3-5-11(6-4-10)20-8-16-17-18-20/h3-6,8H,7,9H2,1-2H3
InChIKeyIFGACMMAKUXADN-UHFFFAOYSA-N
MW345.32 g/mol
LogP0.06
Rot. Bonds4

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

dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634459) has the molecular formula C15H15N5O5 and a molecular weight of 345.32 g/mol. Its IUPAC name is dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634459
Molecular FormulaC15H15N5O5
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Namedimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3cnnn3)cc2)COC1
InChIInChI=1S/C15H15N5O5/c1-23-14(21)12-7-25-9-19(13(12)15(22)24-2)10-3-5-11(6-4-10)20-8-16-17-18-20/h3-6,8H,7,9H2,1-2H3
InChIKeyIFGACMMAKUXADN-UHFFFAOYSA-N
XLogP0.06
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634459) is dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-n3cnnn3)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is IFGACMMAKUXADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O5/c1-23-14(21)12-7-25-9-19(13(12)15(22)24-2)10-3-5-11(6-4-10)20-8-16-17-18-20/h3-6,8H,7,9H2,1-2H3.
What are the key properties of dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 345.32 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).