1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one

C13H16N2O2 — CID 90462006

IUPAC1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(C)Oc2ccc(N)cc21
InChIInChI=1S/C13H16N2O2/c1-4-12(16)15-8-13(2,3)17-11-6-5-9(14)7-10(11)15/h4-7H,1,8,14H2,2-3H3
InChIKeyDASMHTRZLXUVNA-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.96
Rot. Bonds1

About 1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one

1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one (PubChem CID 90462006) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one
PubChem CID90462006
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(C)Oc2ccc(N)cc21
InChIInChI=1S/C13H16N2O2/c1-4-12(16)15-8-13(2,3)17-11-6-5-9(14)7-10(11)15/h4-7H,1,8,14H2,2-3H3
InChIKeyDASMHTRZLXUVNA-UHFFFAOYSA-N
XLogP1.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one (CID 90462006) is 1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one is C=CC(=O)N1CC(C)(C)Oc2ccc(N)cc21.
What is the InChIKey of 1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one?
The InChIKey is DASMHTRZLXUVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-12(16)15-8-13(2,3)17-11-6-5-9(14)7-10(11)15/h4-7H,1,8,14H2,2-3H3.
What are the key properties of 1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one?
1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one has a molecular weight of 232.28 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 90462006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).