6-amino-7-nitro-4H-1,4-benzoxazin-3-one

C8H7N3O4 — CID 7064004

IUPAC6-amino-7-nitro-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C8H7N3O4/c9-4-1-5-7(2-6(4)11(13)14)15-3-8(12)10-5/h1-2H,3,9H2,(H,10,12)
InChIKeyUKMPWBSPQZCXLA-UHFFFAOYSA-N
MW209.16 g/mol
LogP0.51
Rot. Bonds1

About 6-amino-7-nitro-4H-1,4-benzoxazin-3-one

6-amino-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 7064004) has the molecular formula C8H7N3O4 and a molecular weight of 209.16 g/mol. Its IUPAC name is 6-amino-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID7064004
Molecular FormulaC8H7N3O4
Molecular Weight209.16 g/mol
Exact Mass209.04
IUPAC Name6-amino-7-nitro-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C8H7N3O4/c9-4-1-5-7(2-6(4)11(13)14)15-3-8(12)10-5/h1-2H,3,9H2,(H,10,12)
InChIKeyUKMPWBSPQZCXLA-UHFFFAOYSA-N
XLogP0.51
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-7-nitro-4H-1,4-benzoxazin-3-one (CID 7064004) is 6-amino-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-7-nitro-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of 6-amino-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is UKMPWBSPQZCXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O4/c9-4-1-5-7(2-6(4)11(13)14)15-3-8(12)10-5/h1-2H,3,9H2,(H,10,12).
What are the key properties of 6-amino-7-nitro-4H-1,4-benzoxazin-3-one?
6-amino-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 209.16 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7064004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).