2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one

C9H9N3O4 — CID 45480401

IUPAC2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])nc2NC1=O
InChIInChI=1S/C9H9N3O4/c1-9(2)8(13)11-7-5(16-9)3-4-6(10-7)12(14)15/h3-4H,1-2H3,(H,10,11,13)
InChIKeyQPNDHHGIJAMRMD-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.10
Rot. Bonds1

About 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one

2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 45480401) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID45480401
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])nc2NC1=O
InChIInChI=1S/C9H9N3O4/c1-9(2)8(13)11-7-5(16-9)3-4-6(10-7)12(14)15/h3-4H,1-2H3,(H,10,11,13)
InChIKeyQPNDHHGIJAMRMD-UHFFFAOYSA-N
XLogP1.10
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.10
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 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 45480401) is 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC1(C)Oc2ccc([N+](=O)[O-])nc2NC1=O.
What is the InChIKey of 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is QPNDHHGIJAMRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-9(2)8(13)11-7-5(16-9)3-4-6(10-7)12(14)15/h3-4H,1-2H3,(H,10,11,13).
What are the key properties of 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one?
2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 223.19 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 45480401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).