N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

C13H12N4O4 — CID 90537125

IUPACN-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])c1cnn2c1OCCC2
InChIInChI=1S/C13H12N4O4/c18-12(9-8-14-16-6-3-7-21-13(9)16)15-10-4-1-2-5-11(10)17(19)20/h1-2,4-5,8H,3,6-7H2,(H,15,18)
InChIKeyVKTPXPZZWNRKRI-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.83
Rot. Bonds3

About N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (PubChem CID 90537125) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
PubChem CID90537125
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC NameN-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])c1cnn2c1OCCC2
InChIInChI=1S/C13H12N4O4/c18-12(9-8-14-16-6-3-7-21-13(9)16)15-10-4-1-2-5-11(10)17(19)20/h1-2,4-5,8H,3,6-7H2,(H,15,18)
InChIKeyVKTPXPZZWNRKRI-UHFFFAOYSA-N
XLogP1.83
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-hydroxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 90537133
N-[4-(dimethylamino)phenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 90537142
N-(2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414583
3-[(4-fluorosulfonyloxyphenyl)carbamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 154872188
7-nitro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole
CID 122678097
N-(4-methyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 90537215
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-(2-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3568365
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
2,4-dibromo-N-(2-nitrophenyl)benzamide
CID 107951959
2,4-difluoro-N-(2-nitrophenyl)benzamide
CID 4779161
7-(4-methylphenyl)-N-(2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440483

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The IUPAC name of N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (CID 90537125) is N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.
What is the SMILES notation for N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The canonical SMILES for N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is O=C(Nc1ccccc1[N+](=O)[O-])c1cnn2c1OCCC2.
What is the InChIKey of N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The InChIKey is VKTPXPZZWNRKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c18-12(9-8-14-16-6-3-7-21-13(9)16)15-10-4-1-2-5-11(10)17(19)20/h1-2,4-5,8H,3,6-7H2,(H,15,18).
What are the key properties of N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide has a molecular weight of 288.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is sourced from PubChem (CID 90537125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).