N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide

C17H17N3O5 — CID 3154306

IUPACN'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C17H17N3O5/c1-11-3-8-15(9-12(11)2)25-10-16(21)18-19-17(22)13-4-6-14(7-5-13)20(23)24/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyZGHHJDZWNIPASA-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.05
Rot. Bonds5

About N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide

N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide (PubChem CID 3154306) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
PubChem CID3154306
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C17H17N3O5/c1-11-3-8-15(9-12(11)2)25-10-16(21)18-19-17(22)13-4-6-14(7-5-13)20(23)24/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyZGHHJDZWNIPASA-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

N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 9314835
2-(3,4-dimethylphenoxy)-N'-(4-nitrophenyl)acetohydrazide
CID 4682607
2-(3,4-dimethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 4930992
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208
3-methyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 932571
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3341760
4-(difluoromethoxy)-N'-[2-(3,4-dimethylphenoxy)acetyl]benzohydrazide
CID 26846175
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
4-ethoxy-N'-[2-(3-nitrophenoxy)acetyl]benzohydrazide
CID 46575952
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 26850877

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide (CID 3154306) is N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide is Cc1ccc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide?
The InChIKey is ZGHHJDZWNIPASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11-3-8-15(9-12(11)2)25-10-16(21)18-19-17(22)13-4-6-14(7-5-13)20(23)24/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide?
N'-[2-(3,4-dimethylphenoxy)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 N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 3154306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).