3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one

C11H14N2O2 — CID 130815807

IUPAC3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESO=c1c2c(ncn1C[C@H]1CO1)CCCC2
InChIInChI=1S/C11H14N2O2/c14-11-9-3-1-2-4-10(9)12-7-13(11)5-8-6-15-8/h7-8H,1-6H2/t8-/m0/s1
InChIKeyWLRULJGLDCHMBY-QMMMGPOBSA-N
MW206.24 g/mol
LogP0.52
Rot. Bonds2

About 3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one

3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 130815807) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID130815807
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESO=c1c2c(ncn1C[C@H]1CO1)CCCC2
InChIInChI=1S/C11H14N2O2/c14-11-9-3-1-2-4-10(9)12-7-13(11)5-8-6-15-8/h7-8H,1-6H2/t8-/m0/s1
InChIKeyWLRULJGLDCHMBY-QMMMGPOBSA-N
XLogP0.52
TPSA47.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one (CID 130815807) is 3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one is O=c1c2c(ncn1C[C@H]1CO1)CCCC2.
What is the InChIKey of 3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is WLRULJGLDCHMBY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O2/c14-11-9-3-1-2-4-10(9)12-7-13(11)5-8-6-15-8/h7-8H,1-6H2/t8-/m0/s1.
What are the key properties of 3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one?
3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 206.24 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxiran-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 130815807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).