6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one

C15H20N2O3 — CID 82339958

IUPAC6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)Oc2ccc(C(O)C(C)N)cc21
InChIInChI=1S/C15H20N2O3/c1-4-7-17-12-8-11(14(18)9(2)16)5-6-13(12)20-10(3)15(17)19/h4-6,8-10,14,18H,1,7,16H2,2-3H3
InChIKeyPZOGOFBNWBJQGF-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.37
Rot. Bonds4

About 6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one

6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 82339958) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID82339958
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)Oc2ccc(C(O)C(C)N)cc21
InChIInChI=1S/C15H20N2O3/c1-4-7-17-12-8-11(14(18)9(2)16)5-6-13(12)20-10(3)15(17)19/h4-6,8-10,14,18H,1,7,16H2,2-3H3
InChIKeyPZOGOFBNWBJQGF-UHFFFAOYSA-N
XLogP1.37
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 82339958) is 6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)C(C)Oc2ccc(C(O)C(C)N)cc21.
What is the InChIKey of 6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is PZOGOFBNWBJQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-7-17-12-8-11(14(18)9(2)16)5-6-13(12)20-10(3)15(17)19/h4-6,8-10,14,18H,1,7,16H2,2-3H3.
What are the key properties of 6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 276.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).