3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide

C19H20BrN3O5 — CID 3401535

IUPAC3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C19H20BrN3O5/c1-19(2,3)15-9-4-12(10-16(15)20)18(25)22-21-17(24)11-28-14-7-5-13(6-8-14)23(26)27/h4-10H,11H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyBTGVHNNDTTVZSO-UHFFFAOYSA-N
MW450.29 g/mol
LogP3.49
Rot. Bonds5

About 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide

3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide (PubChem CID 3401535) has the molecular formula C19H20BrN3O5 and a molecular weight of 450.29 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
PubChem CID3401535
Molecular FormulaC19H20BrN3O5
Molecular Weight450.29 g/mol
Exact Mass449.06
IUPAC Name3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C19H20BrN3O5/c1-19(2,3)15-9-4-12(10-16(15)20)18(25)22-21-17(24)11-28-14-7-5-13(6-8-14)23(26)27/h4-10H,11H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyBTGVHNNDTTVZSO-UHFFFAOYSA-N
XLogP3.49
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.49
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'}

Analyze 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4502918
3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 17356663
3-bromo-4-tert-butyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 3400798
3-methyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 932571
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)acetohydrazide
CID 17356770
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 4500815
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide?
The IUPAC name of 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide (CID 3401535) is 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide is CC(C)(C)c1ccc(C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide?
The InChIKey is BTGVHNNDTTVZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5/c1-19(2,3)15-9-4-12(10-16(15)20)18(25)22-21-17(24)11-28-14-7-5-13(6-8-14)23(26)27/h4-10H,11H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide?
3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide has a molecular weight of 450.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide is sourced from PubChem (CID 3401535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).