N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide

C22H18N4O8 — CID 31837670

IUPACN'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NNC(=O)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C22H18N4O8/c27-20(11-25-17-10-14(26(30)31)6-8-18(17)33-13-21(25)28)23-24-22(29)19-9-7-16(34-19)12-32-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,23,27)(H,24,29)
InChIKeyCZJOAMSYALUQAV-UHFFFAOYSA-N
MW466.41 g/mol
LogP1.95
Rot. Bonds7

About N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide

N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide (PubChem CID 31837670) has the molecular formula C22H18N4O8 and a molecular weight of 466.41 g/mol. Its IUPAC name is N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
PubChem CID31837670
Molecular FormulaC22H18N4O8
Molecular Weight466.41 g/mol
Exact Mass466.11
IUPAC NameN'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NNC(=O)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C22H18N4O8/c27-20(11-25-17-10-14(26(30)31)6-8-18(17)33-13-21(25)28)23-24-22(29)19-9-7-16(34-19)12-32-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,23,27)(H,24,29)
InChIKeyCZJOAMSYALUQAV-UHFFFAOYSA-N
XLogP1.95
TPSA153.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 18120641
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745
2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084851
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 33042223
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55856777
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
The IUPAC name of N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide (CID 31837670) is N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
The canonical SMILES for N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NNC(=O)c1ccc(COc2ccccc2)o1.
What is the InChIKey of N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
The InChIKey is CZJOAMSYALUQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O8/c27-20(11-25-17-10-14(26(30)31)6-8-18(17)33-13-21(25)28)23-24-22(29)19-9-7-16(34-19)12-32-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,23,27)(H,24,29).
What are the key properties of N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide has a molecular weight of 466.41 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide is sourced from PubChem (CID 31837670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).