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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Launch Full Analysis

Related Compounds

Flumioxazin
CID 92425
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 26120
8-((6,6-dimethylhepta-2,4-diyn-1-yl)(methyl)amino)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 102008720
N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 31092
6-amino-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6483753
2H-1,4-Benzoxazin-3(4H)-one,4-methyl-
CID 89032
6-Fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 302897
2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-propionitrile
CID 4524659
7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 13731295
2-((7-Fluoro-3-oxo-4-(prop-2-YN-1-YL)-3,4-dihydro-2H-benzo[B][1,4]oxazin-6-YL)carbamoyl)cyclohex-1-ene-1-carboxylic acid
CID 19371419
Paraxazone
CID 3047812
1-(2-fluorophenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)piperidine-4-carboxamide
CID 11501549

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).