8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

C13H16N2O2 — CID 82018886

IUPAC8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(C)Oc2c(N)cccc21
InChIInChI=1S/C13H16N2O2/c1-8(2)7-15-11-6-4-5-10(14)12(11)17-9(3)13(15)16/h4-6,9H,1,7,14H2,2-3H3
InChIKeyZNZMXZMYKNWYSO-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.96
Rot. Bonds2

About 8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (PubChem CID 82018886) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
PubChem CID82018886
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(C)Oc2c(N)cccc21
InChIInChI=1S/C13H16N2O2/c1-8(2)7-15-11-6-4-5-10(14)12(11)17-9(3)13(15)16/h4-6,9H,1,7,14H2,2-3H3
InChIKeyZNZMXZMYKNWYSO-UHFFFAOYSA-N
XLogP1.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The IUPAC name of 8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (CID 82018886) is 8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)C(C)Oc2c(N)cccc21.
What is the InChIKey of 8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The InChIKey is ZNZMXZMYKNWYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8(2)7-15-11-6-4-5-10(14)12(11)17-9(3)13(15)16/h4-6,9H,1,7,14H2,2-3H3.
What are the key properties of 8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82018886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).