2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide

C17H13FN4O6 — CID 9084745

IUPAC2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NNC(=O)c1ccccc1F
InChIInChI=1S/C17H13FN4O6/c18-12-4-2-1-3-11(12)17(25)20-19-15(23)8-21-13-7-10(22(26)27)5-6-14(13)28-9-16(21)24/h1-7H,8-9H2,(H,19,23)(H,20,25)
InChIKeyLJBKXJNHTQUNCA-UHFFFAOYSA-N
MW388.31 g/mol
LogP0.92
Rot. Bonds4

About 2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide

2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide (PubChem CID 9084745) has the molecular formula C17H13FN4O6 and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
PubChem CID9084745
Molecular FormulaC17H13FN4O6
Molecular Weight388.31 g/mol
Exact Mass388.08
IUPAC Name2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NNC(=O)c1ccccc1F
InChIInChI=1S/C17H13FN4O6/c18-12-4-2-1-3-11(12)17(25)20-19-15(23)8-21-13-7-10(22(26)27)5-6-14(13)28-9-16(21)24/h1-7H,8-9H2,(H,19,23)(H,20,25)
InChIKeyLJBKXJNHTQUNCA-UHFFFAOYSA-N
XLogP0.92
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
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

2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084851
N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31837670
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55985098
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 49073929

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide?
The IUPAC name of 2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide (CID 9084745) is 2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide.
What is the SMILES notation for 2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide?
The canonical SMILES for 2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NNC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide?
The InChIKey is LJBKXJNHTQUNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O6/c18-12-4-2-1-3-11(12)17(25)20-19-15(23)8-21-13-7-10(22(26)27)5-6-14(13)28-9-16(21)24/h1-7H,8-9H2,(H,19,23)(H,20,25).
What are the key properties of 2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide?
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide has a molecular weight of 388.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide is sourced from PubChem (CID 9084745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).