2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

C18H10FN3O4 — CID 11703058

IUPAC2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C18H10FN3O4/c19-12-7-15-14(21(6-5-20)16(23)9-26-15)8-13(12)22-17(24)10-3-1-2-4-11(10)18(22)25/h1-4,7-8H,6,9H2
InChIKeyVZTBLNIXLGBJNS-UHFFFAOYSA-N
MW351.29 g/mol
LogP1.88
Rot. Bonds2

About 2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 11703058) has the molecular formula C18H10FN3O4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID11703058
Molecular FormulaC18H10FN3O4
Molecular Weight351.29 g/mol
Exact Mass351.07
IUPAC Name2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C18H10FN3O4/c19-12-7-15-14(21(6-5-20)16(23)9-26-15)8-13(12)22-17(24)10-3-1-2-4-11(10)18(22)25/h1-4,7-8H,6,9H2
InChIKeyVZTBLNIXLGBJNS-UHFFFAOYSA-N
XLogP1.88
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (CID 11703058) is 2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is N#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is VZTBLNIXLGBJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3O4/c19-12-7-15-14(21(6-5-20)16(23)9-26-15)8-13(12)22-17(24)10-3-1-2-4-11(10)18(22)25/h1-4,7-8H,6,9H2.
What are the key properties of 2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 351.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 11703058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).