3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide

C17H17N3O5 — CID 7943194

IUPAC3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide
SMILESCc1cccc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C17H17N3O5/c1-11-4-3-5-14(8-11)25-10-16(21)18-19-17(22)13-6-7-15(20(23)24)12(2)9-13/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyQLDFEJOGTOEAQJ-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.05
Rot. Bonds5

About 3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide

3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide (PubChem CID 7943194) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound Name3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide
PubChem CID7943194
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide
SMILESCc1cccc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C17H17N3O5/c1-11-4-3-5-14(8-11)25-10-16(21)18-19-17(22)13-6-7-15(20(23)24)12(2)9-13/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyQLDFEJOGTOEAQJ-UHFFFAOYSA-N
XLogP2.05
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-hydroxy-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 24538802
3-methyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 732321
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-4-nitrobenzohydrazide
CID 4811497
3-methyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 932571
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
4-benzoyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 7601018
N'-[2-(3-methylphenoxy)acetyl]-3-(2-phenoxyethoxy)benzohydrazide
CID 4955104
2-(3-methylphenoxy)-N-(2-nitrophenyl)acetamide
CID 4531468
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139373
3-bromo-4-tert-butyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 3400798
N'-[2-(3-methylphenoxy)acetyl]furan-3-carbohydrazide
CID 51264727
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide?
The IUPAC name of 3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide (CID 7943194) is 3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for 3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide?
The canonical SMILES for 3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide is Cc1cccc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of 3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide?
The InChIKey is QLDFEJOGTOEAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11-4-3-5-14(8-11)25-10-16(21)18-19-17(22)13-6-7-15(20(23)24)12(2)9-13/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide?
3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide has a molecular weight of 343.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 7943194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).