5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one

C12H16N2O2 — CID 84740302

IUPAC5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1cc(N)c2c(c1)OCC(=O)N2
InChIInChI=1S/C12H16N2O2/c1-12(2,3)7-4-8(13)11-9(5-7)16-6-10(15)14-11/h4-5H,6,13H2,1-3H3,(H,14,15)
InChIKeyQPKGBJPYEHTLLP-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.90
Rot. Bonds

About 5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one

5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one (PubChem CID 84740302) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one
PubChem CID84740302
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1cc(N)c2c(c1)OCC(=O)N2
InChIInChI=1S/C12H16N2O2/c1-12(2,3)7-4-8(13)11-9(5-7)16-6-10(15)14-11/h4-5H,6,13H2,1-3H3,(H,14,15)
InChIKeyQPKGBJPYEHTLLP-UHFFFAOYSA-N
XLogP1.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one
CID 82231475
5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 84741043
6-amino-5,8-dimethyl-4H-1,4-benzoxazin-3-one
CID 82229995
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
CID 50878735
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one
CID 60891925
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
(7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium
CID 89378856
4-tert-butyl-N-(3-oxo-4H-1,4-benzoxazin-5-yl)benzamide
CID 110713165

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one (CID 84740302) is 5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one is CC(C)(C)c1cc(N)c2c(c1)OCC(=O)N2.
What is the InChIKey of 5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QPKGBJPYEHTLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2,3)7-4-8(13)11-9(5-7)16-6-10(15)14-11/h4-5H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one?
5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 84740302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).