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

C8H6N2O4 — CID 2763830

IUPAC7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C8H6N2O4/c11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8/h1-3H,4H2,(H,9,11)
InChIKeyYVGHCFMAEHXPBH-UHFFFAOYSA-N
MW194.15 g/mol
LogP0.93
Rot. Bonds1

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

7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 2763830) has the molecular formula C8H6N2O4 and a molecular weight of 194.15 g/mol. Its IUPAC name is 7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID2763830
Molecular FormulaC8H6N2O4
Molecular Weight194.15 g/mol
Exact Mass194.03
IUPAC Name7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C8H6N2O4/c11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8/h1-3H,4H2,(H,9,11)
InChIKeyYVGHCFMAEHXPBH-UHFFFAOYSA-N
XLogP0.93
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-nitro-4H-1,4-benzoxazin-3-one (CID 2763830) is 7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-nitro-4H-1,4-benzoxazin-3-one is O=C1COc2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is YVGHCFMAEHXPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4/c11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8/h1-3H,4H2,(H,9,11).
What are the key properties of 7-nitro-4H-1,4-benzoxazin-3-one?
7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 194.15 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2763830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).