8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one

C12H15NO3 — CID 58505137

IUPAC8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C12H15NO3/c1-12(2,3)7-4-5-8(14)10-11(7)16-6-9(15)13-10/h4-5,14H,6H2,1-3H3,(H,13,15)
InChIKeyYQEBXKOCYVBIBT-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.02
Rot. Bonds

About 8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one

8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 58505137) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID58505137
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C12H15NO3/c1-12(2,3)7-4-5-8(14)10-11(7)16-6-9(15)13-10/h4-5,14H,6H2,1-3H3,(H,13,15)
InChIKeyYQEBXKOCYVBIBT-UHFFFAOYSA-N
XLogP2.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

BI167107
CID 45483813
8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One
CID 49837874
5-hydroxy-8-(1-hydroxy-2-(1-(4-hydroxyphenyl)-2-methylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 13345218
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-phenylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483810
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483814
5-hydroxy-8-(1-hydroxy-2-(3-methyl-1-o-tolylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483816
8-(2-(1-(4-ethylphenyl)-2-methylpropan-2-ylamino)-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483843
8-(2-(1-(3,5-difluorophenyl)-2-methylpropan-2-ylamino)-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483852
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-(4-(trifluoromethyl)phenyl)propan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483864
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-(3-(trifluoromethyl)phenyl)propan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483868
N-(7-methoxy-3,4-dihydro-2H-chromen-8-yl)-2,2-dimethyldodecanamide
CID 10408026
5-hydroxy-8-(1-hydroxy-2-(1-(4-isopropylphenyl)-2-methylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483844

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one (CID 58505137) is 8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one is CC(C)(C)c1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of 8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is YQEBXKOCYVBIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)7-4-5-8(14)10-11(7)16-6-9(15)13-10/h4-5,14H,6H2,1-3H3,(H,13,15).
What are the key properties of 8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one?
8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 221.26 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 58505137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).