N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide

C21H24BrN3O6 — CID 4951428

IUPACN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C21H24BrN3O6/c1-13(31-16-8-6-15(7-9-16)25(28)29)20(27)24-23-19(26)12-30-18-10-5-14(11-17(18)22)21(2,3)4/h5-11,13H,12H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyXQHQBPMJSLLMOH-UHFFFAOYSA-N
MW494.34 g/mol
LogP3.65
Rot. Bonds7

About N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide

N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide (PubChem CID 4951428) has the molecular formula C21H24BrN3O6 and a molecular weight of 494.34 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
PubChem CID4951428
Molecular FormulaC21H24BrN3O6
Molecular Weight494.34 g/mol
Exact Mass493.08
IUPAC NameN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C21H24BrN3O6/c1-13(31-16-8-6-15(7-9-16)25(28)29)20(27)24-23-19(26)12-30-18-10-5-14(11-17(18)22)21(2,3)4/h5-11,13H,12H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyXQHQBPMJSLLMOH-UHFFFAOYSA-N
XLogP3.65
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 53.65
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

N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 4943032
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-phenoxypropanehydrazide
CID 4940151
N'-[2-(4-bromophenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951401
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide
CID 4922335
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
(2R)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 42579286
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)acetohydrazide
CID 17356770
(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 9240937
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-methylphenoxy)butanehydrazide
CID 4950294
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-butan-2-yloxybenzohydrazide
CID 17141442
N'-(3-ethoxypropanoyl)-2-(4-nitrophenoxy)propanehydrazide
CID 17357947
N'-[2-(2,4-dibromophenoxy)acetyl]-2-phenoxypropanehydrazide
CID 4940104

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide?
The IUPAC name of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide (CID 4951428) is N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide?
The InChIKey is XQHQBPMJSLLMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O6/c1-13(31-16-8-6-15(7-9-16)25(28)29)20(27)24-23-19(26)12-30-18-10-5-14(11-17(18)22)21(2,3)4/h5-11,13H,12H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide?
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide has a molecular weight of 494.34 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide is sourced from PubChem (CID 4951428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).