4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one

C13H9FN2O2S — CID 22073068

IUPAC4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one
SMILESC#CC(C)N1C(=O)COc2cc(F)c(N=C=S)cc21
InChIInChI=1S/C13H9FN2O2S/c1-3-8(2)16-11-5-10(15-7-19)9(14)4-12(11)18-6-13(16)17/h1,4-5,8H,6H2,2H3
InChIKeyMYUSMRJHDLWLHR-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.31
Rot. Bonds2

About 4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one

4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one (PubChem CID 22073068) has the molecular formula C13H9FN2O2S and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one
PubChem CID22073068
Molecular FormulaC13H9FN2O2S
Molecular Weight276.29 g/mol
Exact Mass276.04
IUPAC Name4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one
SMILESC#CC(C)N1C(=O)COc2cc(F)c(N=C=S)cc21
InChIInChI=1S/C13H9FN2O2S/c1-3-8(2)16-11-5-10(15-7-19)9(14)4-12(11)18-6-13(16)17/h1,4-5,8H,6H2,2H3
InChIKeyMYUSMRJHDLWLHR-UHFFFAOYSA-N
XLogP2.31
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one
CID 22073144
7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 18660837
6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 57017632
ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
CID 162023482
7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine
CID 88513124
6-[(6,6-dimethyl-5,7-dihydropyrrolo[1,2-c][1,3]thiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 20697797
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3291345
4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one
CID 82143007
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 160964467
N-(4-fluorophenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409636
O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
CID 59940612

Frequently Asked Questions

What is the IUPAC name of 4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one?
The IUPAC name of 4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one (CID 22073068) is 4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one?
The canonical SMILES for 4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one is C#CC(C)N1C(=O)COc2cc(F)c(N=C=S)cc21.
What is the InChIKey of 4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one?
The InChIKey is MYUSMRJHDLWLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2S/c1-3-8(2)16-11-5-10(15-7-19)9(14)4-12(11)18-6-13(16)17/h1,4-5,8H,6H2,2H3.
What are the key properties of 4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one?
4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one has a molecular weight of 276.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one is sourced from PubChem (CID 22073068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).