5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one

C13H18N2O2 — CID 84741043

IUPAC5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(C(C)(C)C)cc(N)c2NC1=O
InChIInChI=1S/C13H18N2O2/c1-7-12(16)15-11-9(14)5-8(13(2,3)4)6-10(11)17-7/h5-7H,14H2,1-4H3,(H,15,16)
InChIKeyXHGAVNBVOSYAGG-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.29
Rot. Bonds

About 5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one

5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 84741043) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID84741043
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(C(C)(C)C)cc(N)c2NC1=O
InChIInChI=1S/C13H18N2O2/c1-7-12(16)15-11-9(14)5-8(13(2,3)4)6-10(11)17-7/h5-7H,14H2,1-4H3,(H,15,16)
InChIKeyXHGAVNBVOSYAGG-UHFFFAOYSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one (CID 84741043) is 5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2cc(C(C)(C)C)cc(N)c2NC1=O.
What is the InChIKey of 5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is XHGAVNBVOSYAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-7-12(16)15-11-9(14)5-8(13(2,3)4)6-10(11)17-7/h5-7H,14H2,1-4H3,(H,15,16).
What are the key properties of 5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one?
5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 2.29, 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-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 84741043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).