4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile

C12H8N2O3 — CID 170800496

IUPAC4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile
SMILESN#CCC=Cc1cccc2[nH]c(=O)oc(=O)c12
InChIInChI=1S/C12H8N2O3/c13-7-2-1-4-8-5-3-6-9-10(8)11(15)17-12(16)14-9/h1,3-6H,2H2,(H,14,16)
InChIKeyFTFZYJJUNCFAMX-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.41
Rot. Bonds2

About 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile

4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile (PubChem CID 170800496) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile
PubChem CID170800496
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile
SMILESN#CCC=Cc1cccc2[nH]c(=O)oc(=O)c12
InChIInChI=1S/C12H8N2O3/c13-7-2-1-4-8-5-3-6-9-10(8)11(15)17-12(16)14-9/h1,3-6H,2H2,(H,14,16)
InChIKeyFTFZYJJUNCFAMX-UHFFFAOYSA-N
XLogP1.41
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile?
The IUPAC name of 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile (CID 170800496) is 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile.
What is the SMILES notation for 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile?
The canonical SMILES for 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile is N#CCC=Cc1cccc2[nH]c(=O)oc(=O)c12.
What is the InChIKey of 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile?
The InChIKey is FTFZYJJUNCFAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c13-7-2-1-4-8-5-3-6-9-10(8)11(15)17-12(16)14-9/h1,3-6H,2H2,(H,14,16).
What are the key properties of 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile?
4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile has a molecular weight of 228.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile is sourced from PubChem (CID 170800496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).