1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one

C12H8N4O4 — CID 3071659

IUPAC1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one
SMILESCn1ncc2c(=O)oc(-c3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C12H8N4O4/c1-15-10-8(6-13-15)12(17)20-11(14-10)7-4-2-3-5-9(7)16(18)19/h2-6H,1H3
InChIKeyAOLKIVFNDSWHTA-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.50
Rot. Bonds2

About 1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one

1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one (PubChem CID 3071659) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one
PubChem CID3071659
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one
SMILESCn1ncc2c(=O)oc(-c3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C12H8N4O4/c1-15-10-8(6-13-15)12(17)20-11(14-10)7-4-2-3-5-9(7)16(18)19/h2-6H,1H3
InChIKeyAOLKIVFNDSWHTA-UHFFFAOYSA-N
XLogP1.50
TPSA104.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 1,6-diphenyl-
CID 692942
6-(4-methylphenyl)-1-phenylpyrazolo[3,4-d][1,3]oxazin-4(1H)-one
CID 722801
6-(2-fluorophenyl)-1-phenylpyrazolo[3,4-d][1,3]oxazin-4(1H)-one
CID 692962
6-(3-Fluorophenyl)-1-phenylpyrazolo[5,4-d][1,3]oxazin-4-one
CID 3266465
Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 6-(nitrophenyl)-1-phenyl-
CID 3071660
Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 1-methyl-6-phenyl-
CID 3087659
Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 6-(2-aminophenyl)-1-methyl-
CID 3087660
Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 6-(2-aminophenyl)-1-phenyl-
CID 3087662
Methyl 2-[2-(3-nitropyrazolyl)acetylamino]benzoate
CID 1257711
6-{3,5-bisnitrophenyl}-1-phenylpyrazolo[3,4-d][1,3]oxazin-4(1H)-one
CID 11835995
2-(2-Nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 75381784
3-(1-Methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate
CID 75426000

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one?
The IUPAC name of 1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one (CID 3071659) is 1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one.
What is the SMILES notation for 1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one?
The canonical SMILES for 1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one is Cn1ncc2c(=O)oc(-c3ccccc3[N+](=O)[O-])nc21.
What is the InChIKey of 1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one?
The InChIKey is AOLKIVFNDSWHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c1-15-10-8(6-13-15)12(17)20-11(14-10)7-4-2-3-5-9(7)16(18)19/h2-6H,1H3.
What are the key properties of 1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one?
1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one has a molecular weight of 272.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-nitrophenyl)pyrazolo[5,4-d][1,3]oxazin-4-one is sourced from PubChem (CID 3071659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).