7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

C14H18N2O2 — CID 28815914

IUPAC7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(C)(C)Oc2cc(N)ccc21
InChIInChI=1S/C14H18N2O2/c1-9(2)8-16-11-6-5-10(15)7-12(11)18-14(3,4)13(16)17/h5-7H,1,8,15H2,2-4H3
InChIKeyLURKPYJQBRQJKC-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.35
Rot. Bonds2

About 7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (PubChem CID 28815914) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
PubChem CID28815914
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(C)(C)Oc2cc(N)ccc21
InChIInChI=1S/C14H18N2O2/c1-9(2)8-16-11-6-5-10(15)7-12(11)18-14(3,4)13(16)17/h5-7H,1,8,15H2,2-4H3
InChIKeyLURKPYJQBRQJKC-UHFFFAOYSA-N
XLogP2.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.35
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 7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (CID 28815914) is 7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)C(C)(C)Oc2cc(N)ccc21.
What is the InChIKey of 7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The InChIKey is LURKPYJQBRQJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(2)8-16-11-6-5-10(15)7-12(11)18-14(3,4)13(16)17/h5-7H,1,8,15H2,2-4H3.
What are the key properties of 7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one has a molecular weight of 246.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28815914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).