6-nitro-1H-3,1-benzoxazine-2,4-dione

C8H4N2O5 — CID 20821

IUPAC6-nitro-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C8H4N2O5/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(12)15-7/h1-3H,(H,9,12)
InChIKeyWWUBAHSWMPFIQZ-UHFFFAOYSA-N
MW208.13 g/mol
LogP0.39
Rot. Bonds1

About 6-nitro-1H-3,1-benzoxazine-2,4-dione

6-nitro-1H-3,1-benzoxazine-2,4-dione (PubChem CID 20821) has the molecular formula C8H4N2O5 and a molecular weight of 208.13 g/mol. Its IUPAC name is 6-nitro-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-nitro-1H-3,1-benzoxazine-2,4-dione
PubChem CID20821
Molecular FormulaC8H4N2O5
Molecular Weight208.13 g/mol
Exact Mass208.01
IUPAC Name6-nitro-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C8H4N2O5/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(12)15-7/h1-3H,(H,9,12)
InChIKeyWWUBAHSWMPFIQZ-UHFFFAOYSA-N
XLogP0.39
TPSA106.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 50.39
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 6-nitro-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-nitro-1H-3,1-benzoxazine-2,4-dione (CID 20821) is 6-nitro-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-nitro-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-nitro-1H-3,1-benzoxazine-2,4-dione is O=c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)o1.
What is the InChIKey of 6-nitro-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is WWUBAHSWMPFIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O5/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(12)15-7/h1-3H,(H,9,12).
What are the key properties of 6-nitro-1H-3,1-benzoxazine-2,4-dione?
6-nitro-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 208.13 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 20821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).