6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one

C18H18N2O2 — CID 10565729

IUPAC6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one
SMILESCC(C)(C)c1ccc(-c2nc3ccc(N)cc3c(=O)o2)cc1
InChIInChI=1S/C18H18N2O2/c1-18(2,3)12-6-4-11(5-7-12)16-20-15-9-8-13(19)10-14(15)17(21)22-16/h4-10H,19H2,1-3H3
InChIKeyDOTLNHQSCGTGNG-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.73
Rot. Bonds1

About 6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one

6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one (PubChem CID 10565729) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one
PubChem CID10565729
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one
SMILESCC(C)(C)c1ccc(-c2nc3ccc(N)cc3c(=O)o2)cc1
InChIInChI=1S/C18H18N2O2/c1-18(2,3)12-6-4-11(5-7-12)16-20-15-9-8-13(19)10-14(15)17(21)22-16/h4-10H,19H2,1-3H3
InChIKeyDOTLNHQSCGTGNG-UHFFFAOYSA-N
XLogP3.73
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one (CID 10565729) is 6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one is CC(C)(C)c1ccc(-c2nc3ccc(N)cc3c(=O)o2)cc1.
What is the InChIKey of 6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one?
The InChIKey is DOTLNHQSCGTGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-18(2,3)12-6-4-11(5-7-12)16-20-15-9-8-13(19)10-14(15)17(21)22-16/h4-10H,19H2,1-3H3.
What are the key properties of 6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one?
6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one has a molecular weight of 294.35 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 10565729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).