6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one

C15H18N2O2 — CID 82162379

IUPAC6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(CC)(CC)Oc2ccc(N)cc21
InChIInChI=1S/C15H18N2O2/c1-4-9-17-12-10-11(16)7-8-13(12)19-15(5-2,6-3)14(17)18/h1,7-8,10H,5-6,9,16H2,2-3H3
InChIKeyYPUPTSMMQDUFLS-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.19
Rot. Bonds3

About 6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 82162379) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID82162379
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(CC)(CC)Oc2ccc(N)cc21
InChIInChI=1S/C15H18N2O2/c1-4-9-17-12-10-11(16)7-8-13(12)19-15(5-2,6-3)14(17)18/h1,7-8,10H,5-6,9,16H2,2-3H3
InChIKeyYPUPTSMMQDUFLS-UHFFFAOYSA-N
XLogP2.19
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 82162379) is 6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(CC)(CC)Oc2ccc(N)cc21.
What is the InChIKey of 6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is YPUPTSMMQDUFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-9-17-12-10-11(16)7-8-13(12)19-15(5-2,6-3)14(17)18/h1,7-8,10H,5-6,9,16H2,2-3H3.
What are the key properties of 6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 258.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82162379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).