3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one

C15H17N5O4 — CID 166274647

IUPAC3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(Cn3nnn(C4CCOCC4)c3=O)cc21
InChIInChI=1S/C15H17N5O4/c1-18-12-8-10(2-3-13(12)24-15(18)22)9-19-14(21)20(17-16-19)11-4-6-23-7-5-11/h2-3,8,11H,4-7,9H2,1H3
InChIKeyZVUBDHGJYXDMDH-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.28
Rot. Bonds3

About 3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one

3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 166274647) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID166274647
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(Cn3nnn(C4CCOCC4)c3=O)cc21
InChIInChI=1S/C15H17N5O4/c1-18-12-8-10(2-3-13(12)24-15(18)22)9-19-14(21)20(17-16-19)11-4-6-23-7-5-11/h2-3,8,11H,4-7,9H2,1H3
InChIKeyZVUBDHGJYXDMDH-UHFFFAOYSA-N
XLogP0.28
TPSA97.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one (CID 166274647) is 3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(Cn3nnn(C4CCOCC4)c3=O)cc21.
What is the InChIKey of 3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is ZVUBDHGJYXDMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-18-12-8-10(2-3-13(12)24-15(18)22)9-19-14(21)20(17-16-19)11-4-6-23-7-5-11/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one?
3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 331.33 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(oxan-4-yl)-5-oxotetrazol-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 166274647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).