6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one

C16H22N2O3 — CID 79908581

IUPAC6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)CC(Nc2ccc3c(c2)NC(=O)CO3)C(C)(C)O1
InChIInChI=1S/C16H22N2O3/c1-15(2)8-13(16(3,4)21-15)17-10-5-6-12-11(7-10)18-14(19)9-20-12/h5-7,13,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyGMOZZWRSVDJGHI-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.78
Rot. Bonds2

About 6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one

6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 79908581) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID79908581
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)CC(Nc2ccc3c(c2)NC(=O)CO3)C(C)(C)O1
InChIInChI=1S/C16H22N2O3/c1-15(2)8-13(16(3,4)21-15)17-10-5-6-12-11(7-10)18-14(19)9-20-12/h5-7,13,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyGMOZZWRSVDJGHI-UHFFFAOYSA-N
XLogP2.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112633272
6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79952207
6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 104860016
6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
CID 64594254
6-[(3-ethoxycyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112561898
6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 62871056
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
methyl 2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 115142185

Frequently Asked Questions

What is the IUPAC name of 6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one (CID 79908581) is 6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one is CC1(C)CC(Nc2ccc3c(c2)NC(=O)CO3)C(C)(C)O1.
What is the InChIKey of 6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is GMOZZWRSVDJGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-15(2)8-13(16(3,4)21-15)17-10-5-6-12-11(7-10)18-14(19)9-20-12/h5-7,13,17H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one?
6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 290.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 79908581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).