2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile

C9H4N2O3 — CID 12803683

IUPAC2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile
SMILESN#Cc1ccc2[nH]c(=O)c(=O)oc2c1
InChIInChI=1S/C9H4N2O3/c10-4-5-1-2-6-7(3-5)14-9(13)8(12)11-6/h1-3H,(H,11,12)
InChIKeyXSVVGKLXFJOWGH-UHFFFAOYSA-N
MW188.14 g/mol
LogP0.35
Rot. Bonds

About 2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile

2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile (PubChem CID 12803683) has the molecular formula C9H4N2O3 and a molecular weight of 188.14 g/mol. Its IUPAC name is 2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile.

Molecular Properties

Compound Name2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile
PubChem CID12803683
Molecular FormulaC9H4N2O3
Molecular Weight188.14 g/mol
Exact Mass188.02
IUPAC Name2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile
SMILESN#Cc1ccc2[nH]c(=O)c(=O)oc2c1
InChIInChI=1S/C9H4N2O3/c10-4-5-1-2-6-7(3-5)14-9(13)8(12)11-6/h1-3H,(H,11,12)
InChIKeyXSVVGKLXFJOWGH-UHFFFAOYSA-N
XLogP0.35
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile?
The IUPAC name of 2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile (CID 12803683) is 2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile.
What is the SMILES notation for 2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile?
The canonical SMILES for 2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile is N#Cc1ccc2[nH]c(=O)c(=O)oc2c1.
What is the InChIKey of 2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile?
The InChIKey is XSVVGKLXFJOWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O3/c10-4-5-1-2-6-7(3-5)14-9(13)8(12)11-6/h1-3H,(H,11,12).
What are the key properties of 2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile?
2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile has a molecular weight of 188.14 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-4H-1,4-benzoxazine-7-carbonitrile is sourced from PubChem (CID 12803683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).