3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one

C14H27N5O5 — CID 160616307

IUPAC3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one
SMILESC.C.C.C.Cc1nn[nH]n1.O=c1cco[nH]1.O=c1ccocc1O
InChIInChI=1S/C5H4O3.C3H3NO2.C2H4N4.4CH4/c6-4-1-2-8-3-5(4)7;5-3-1-2-6-4-3;1-2-3-5-6-4-2;;;;/h1-3,7H;1-2H,(H,4,5);1H3,(H,3,4,5,6);4*1H4
InChIKeyRGDFWWBJWKFLTL-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.37
Rot. Bonds

About 3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one

3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one (PubChem CID 160616307) has the molecular formula C14H27N5O5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one.

Molecular Properties

Compound Name3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one
PubChem CID160616307
Molecular FormulaC14H27N5O5
Molecular Weight345.40 g/mol
Exact Mass345.20
IUPAC Name3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one
SMILESC.C.C.C.Cc1nn[nH]n1.O=c1cco[nH]1.O=c1ccocc1O
InChIInChI=1S/C5H4O3.C3H3NO2.C2H4N4.4CH4/c6-4-1-2-8-3-5(4)7;5-3-1-2-6-4-3;1-2-3-5-6-4-2;;;;/h1-3,7H;1-2H,(H,4,5);1H3,(H,3,4,5,6);4*1H4
InChIKeyRGDFWWBJWKFLTL-UHFFFAOYSA-N
XLogP2.37
TPSA150.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one?
The IUPAC name of 3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one (CID 160616307) is 3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one.
What is the SMILES notation for 3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one?
The canonical SMILES for 3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one is C.C.C.C.Cc1nn[nH]n1.O=c1cco[nH]1.O=c1ccocc1O.
What is the InChIKey of 3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one?
The InChIKey is RGDFWWBJWKFLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3.C3H3NO2.C2H4N4.4CH4/c6-4-1-2-8-3-5(4)7;5-3-1-2-6-4-3;1-2-3-5-6-4-2;;;;/h1-3,7H;1-2H,(H,4,5);1H3,(H,3,4,5,6);4*1H4.
What are the key properties of 3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one?
3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one has a molecular weight of 345.40 g/mol, XLogP of 2.37, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypyran-4-one;methane;5-methyl-2H-tetrazole;1,2-oxazol-3-one is sourced from PubChem (CID 160616307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).