6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one

C17H9N5O6 — CID 11835995

IUPAC6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one
SMILESO=c1oc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C17H9N5O6/c23-17-14-9-18-20(11-4-2-1-3-5-11)15(14)19-16(28-17)10-6-12(21(24)25)8-13(7-10)22(26)27/h1-9H
InChIKeyXIBUCANHNLRVFI-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.86
Rot. Bonds4

About 6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one

6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one (PubChem CID 11835995) has the molecular formula C17H9N5O6 and a molecular weight of 379.29 g/mol. Its IUPAC name is 6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one
PubChem CID11835995
Molecular FormulaC17H9N5O6
Molecular Weight379.29 g/mol
Exact Mass379.06
IUPAC Name6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one
SMILESO=c1oc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C17H9N5O6/c23-17-14-9-18-20(11-4-2-1-3-5-11)15(14)19-16(28-17)10-6-12(21(24)25)8-13(7-10)22(26)27/h1-9H
InChIKeyXIBUCANHNLRVFI-UHFFFAOYSA-N
XLogP2.86
TPSA147.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one?
The IUPAC name of 6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one (CID 11835995) is 6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one.
What is the SMILES notation for 6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one?
The canonical SMILES for 6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one is O=c1oc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one?
The InChIKey is XIBUCANHNLRVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N5O6/c23-17-14-9-18-20(11-4-2-1-3-5-11)15(14)19-16(28-17)10-6-12(21(24)25)8-13(7-10)22(26)27/h1-9H.
What are the key properties of 6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one?
6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one has a molecular weight of 379.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dinitrophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one is sourced from PubChem (CID 11835995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).