6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

C11H9FN2O2 — CID 11160323

IUPAC6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(N)cc21
InChIInChI=1S/C11H9FN2O2/c1-2-3-14-9-5-8(13)7(12)4-10(9)16-6-11(14)15/h1,4-5H,3,6,13H2
InChIKeyVHRCRGJPHYNVGS-UHFFFAOYSA-N
MW220.20 g/mol
LogP0.77
Rot. Bonds1

About 6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 11160323) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is 6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID11160323
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(N)cc21
InChIInChI=1S/C11H9FN2O2/c1-2-3-14-9-5-8(13)7(12)4-10(9)16-6-11(14)15/h1,4-5H,3,6,13H2
InChIKeyVHRCRGJPHYNVGS-UHFFFAOYSA-N
XLogP0.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 50.77
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-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 11160323) is 6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(N)cc21.
What is the InChIKey of 6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is VHRCRGJPHYNVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-2-3-14-9-5-8(13)7(12)4-10(9)16-6-11(14)15/h1,4-5H,3,6,13H2.
What are the key properties of 6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 220.20 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 11160323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).