3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide

C17H16BrN3O5 — CID 4944269

IUPAC3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C(C)Oc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C17H16BrN3O5/c1-10-7-8-12(9-13(10)18)17(23)20-19-16(22)11(2)26-15-6-4-3-5-14(15)21(24)25/h3-9,11H,1-2H3,(H,19,22)(H,20,23)
InChIKeyXGTFJCJKIIHBRE-UHFFFAOYSA-N
MW422.24 g/mol
LogP2.89
Rot. Bonds5

About 3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide

3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide (PubChem CID 4944269) has the molecular formula C17H16BrN3O5 and a molecular weight of 422.24 g/mol. Its IUPAC name is 3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
PubChem CID4944269
Molecular FormulaC17H16BrN3O5
Molecular Weight422.24 g/mol
Exact Mass421.03
IUPAC Name3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C(C)Oc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C17H16BrN3O5/c1-10-7-8-12(9-13(10)18)17(23)20-19-16(22)11(2)26-15-6-4-3-5-14(15)21(24)25/h3-9,11H,1-2H3,(H,19,22)(H,20,23)
InChIKeyXGTFJCJKIIHBRE-UHFFFAOYSA-N
XLogP2.89
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 52.89
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

4-tert-butyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944277
3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide
CID 4944222
2-nitro-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944143
4-(2-methylpropoxy)-N'-[(2R)-2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 9206169
N'-[2-(2-nitrophenoxy)propanoyl]-4-phenylmethoxybenzohydrazide
CID 4944324
N'-[2-(2-methylphenoxy)propanoyl]-4-nitrobenzohydrazide
CID 4931669
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
CID 4944233
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-methoxy-3-nitrobenzohydrazide
CID 7927420
2,4-dichloro-N'-[(2R)-2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 9206008
(2R)-N-(3,4-dimethylphenyl)-2-(2-nitrophenoxy)propanamide
CID 9205295
4-ethoxy-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9393219
3-bromo-N'-[2-(4-ethylphenoxy)propanoyl]-4-methylbenzohydrazide
CID 4953482

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide?
The IUPAC name of 3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide (CID 4944269) is 3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide is Cc1ccc(C(=O)NNC(=O)C(C)Oc2ccccc2[N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide?
The InChIKey is XGTFJCJKIIHBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O5/c1-10-7-8-12(9-13(10)18)17(23)20-19-16(22)11(2)26-15-6-4-3-5-14(15)21(24)25/h3-9,11H,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide?
3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide has a molecular weight of 422.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide is sourced from PubChem (CID 4944269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).