2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione

C19H10FN3O6 — CID 11596362

IUPAC2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione
SMILESC#CCN1C(=O)COc2cc(F)c(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc21
InChIInChI=1S/C19H10FN3O6/c1-2-6-21-14-8-13(11(20)7-15(14)29-9-16(21)24)22-18(25)10-4-3-5-12(23(27)28)17(10)19(22)26/h1,3-5,7-8H,6,9H2
InChIKeyNWGGENSEWIFRSY-UHFFFAOYSA-N
MW395.30 g/mol
LogP1.89
Rot. Bonds3

About 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione

2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione (PubChem CID 11596362) has the molecular formula C19H10FN3O6 and a molecular weight of 395.30 g/mol. Its IUPAC name is 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione
PubChem CID11596362
Molecular FormulaC19H10FN3O6
Molecular Weight395.30 g/mol
Exact Mass395.06
IUPAC Name2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione
SMILESC#CCN1C(=O)COc2cc(F)c(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc21
InChIInChI=1S/C19H10FN3O6/c1-2-6-21-14-8-13(11(20)7-15(14)29-9-16(21)24)22-18(25)10-4-3-5-12(23(27)28)17(10)19(22)26/h1,3-5,7-8H,6,9H2
InChIKeyNWGGENSEWIFRSY-UHFFFAOYSA-N
XLogP1.89
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione with MolForge

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Related Compounds

2-[10-(2,4-Dinitrophenoxy)decyl]isoindole-1,3-dione
CID 49864028
N-(4-Ethoxy-phenyl)-3-(4-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 1115318
2-(7-Fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione
CID 11516404
2-(7-Fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
CID 11530397
4-Fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
CID 11610635
2-(7-Fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione
CID 11674978
2-[6-(1,3-Dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 11703058
5-Fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
CID 11530755
4-Fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
CID 11710400
2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1H-isoindole-1,3(2H)-dione
CID 3733813
2-[4-(3-Bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione
CID 11495656
4-Fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione
CID 11496902

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione (CID 11596362) is 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione is C#CCN1C(=O)COc2cc(F)c(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc21.
What is the InChIKey of 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione?
The InChIKey is NWGGENSEWIFRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10FN3O6/c1-2-6-21-14-8-13(11(20)7-15(14)29-9-16(21)24)22-18(25)10-4-3-5-12(23(27)28)17(10)19(22)26/h1,3-5,7-8H,6,9H2.
What are the key properties of 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione?
2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione has a molecular weight of 395.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 11596362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).