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

C21H22N4O7 — CID 46520127

IUPAC2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c1C
InChIInChI=1S/C21H22N4O7/c1-12-5-4-6-17(13(12)2)32-14(3)21(28)23-22-19(26)10-24-16-9-15(25(29)30)7-8-18(16)31-11-20(24)27/h4-9,14H,10-11H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyJYCOVEBGMQAOQK-UHFFFAOYSA-N
MW442.43 g/mol
LogP1.55
Rot. Bonds6

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

2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide (PubChem CID 46520127) has the molecular formula C21H22N4O7 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide
PubChem CID46520127
Molecular FormulaC21H22N4O7
Molecular Weight442.43 g/mol
Exact Mass442.15
IUPAC Name2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c1C
InChIInChI=1S/C21H22N4O7/c1-12-5-4-6-17(13(12)2)32-14(3)21(28)23-22-19(26)10-24-16-9-15(25(29)30)7-8-18(16)31-11-20(24)27/h4-9,14H,10-11H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyJYCOVEBGMQAOQK-UHFFFAOYSA-N
XLogP1.55
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
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'}

Analyze 2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide with MolForge

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Related Compounds

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
(2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide
CID 9425365
2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084851
N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55887556
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745
N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51231471
(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide
CID 9425397
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 33042223
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9092085
methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 9088291
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-morpholin-4-yl-5-nitrobenzohydrazide
CID 55342004

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide (CID 46520127) is 2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide is Cc1cccc(OC(C)C(=O)NNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide?
The InChIKey is JYCOVEBGMQAOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7/c1-12-5-4-6-17(13(12)2)32-14(3)21(28)23-22-19(26)10-24-16-9-15(25(29)30)7-8-18(16)31-11-20(24)27/h4-9,14H,10-11H2,1-3H3,(H,22,26)(H,23,28).
What are the key properties of 2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide?
2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide has a molecular weight of 442.43 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide is sourced from PubChem (CID 46520127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).