5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one

C15H20N2O2 — CID 82346244

IUPAC5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(C(C)C)Oc2cccc(N)c21
InChIInChI=1S/C15H20N2O2/c1-9(2)8-17-13-11(16)6-5-7-12(13)19-14(10(3)4)15(17)18/h5-7,10,14H,1,8,16H2,2-4H3
InChIKeyCQGUVVKJPLQMDC-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.59
Rot. Bonds3

About 5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one

5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82346244) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82346244
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(C(C)C)Oc2cccc(N)c21
InChIInChI=1S/C15H20N2O2/c1-9(2)8-17-13-11(16)6-5-7-12(13)19-14(10(3)4)15(17)18/h5-7,10,14H,1,8,16H2,2-4H3
InChIKeyCQGUVVKJPLQMDC-UHFFFAOYSA-N
XLogP2.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.59
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 5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one (CID 82346244) is 5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)C(C(C)C)Oc2cccc(N)c21.
What is the InChIKey of 5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is CQGUVVKJPLQMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-9(2)8-17-13-11(16)6-5-7-12(13)19-14(10(3)4)15(17)18/h5-7,10,14H,1,8,16H2,2-4H3.
What are the key properties of 5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 260.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).