7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile

C9H5N3O4 — CID 169171369

IUPAC7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile
SMILESN#Cc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C9H5N3O4/c10-3-5-1-6-8(2-7(5)12(14)15)16-4-9(13)11-6/h1-2H,4H2,(H,11,13)
InChIKeyZIBMKRWWWCLZTM-UHFFFAOYSA-N
MW219.16 g/mol
LogP0.80
Rot. Bonds1

About 7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile

7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile (PubChem CID 169171369) has the molecular formula C9H5N3O4 and a molecular weight of 219.16 g/mol. Its IUPAC name is 7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile
PubChem CID169171369
Molecular FormulaC9H5N3O4
Molecular Weight219.16 g/mol
Exact Mass219.03
IUPAC Name7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile
SMILESN#Cc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C9H5N3O4/c10-3-5-1-6-8(2-7(5)12(14)15)16-4-9(13)11-6/h1-2H,4H2,(H,11,13)
InChIKeyZIBMKRWWWCLZTM-UHFFFAOYSA-N
XLogP0.80
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile?
The IUPAC name of 7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile (CID 169171369) is 7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile.
What is the SMILES notation for 7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile?
The canonical SMILES for 7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile is N#Cc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of 7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile?
The InChIKey is ZIBMKRWWWCLZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O4/c10-3-5-1-6-8(2-7(5)12(14)15)16-4-9(13)11-6/h1-2H,4H2,(H,11,13).
What are the key properties of 7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile?
7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile has a molecular weight of 219.16 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile is sourced from PubChem (CID 169171369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).