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

C18H18BrN3O7 — CID 17356663

IUPAC3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
SMILESCOCCOc1ccc(C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H18BrN3O7/c1-27-8-9-28-16-7-2-12(10-15(16)19)18(24)21-20-17(23)11-29-14-5-3-13(4-6-14)22(25)26/h2-7,10H,8-9,11H2,1H3,(H,20,23)(H,21,24)
InChIKeyIUQGTGXBEUQKBF-UHFFFAOYSA-N
MW468.26 g/mol
LogP2.22
Rot. Bonds9

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

3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide (PubChem CID 17356663) has the molecular formula C18H18BrN3O7 and a molecular weight of 468.26 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
PubChem CID17356663
Molecular FormulaC18H18BrN3O7
Molecular Weight468.26 g/mol
Exact Mass467.03
IUPAC Name3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
SMILESCOCCOc1ccc(C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H18BrN3O7/c1-27-8-9-28-16-7-2-12(10-15(16)19)18(24)21-20-17(23)11-29-14-5-3-13(4-6-14)22(25)26/h2-7,10H,8-9,11H2,1H3,(H,20,23)(H,21,24)
InChIKeyIUQGTGXBEUQKBF-UHFFFAOYSA-N
XLogP2.22
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 3401535
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
3-bromo-4-methoxy-N'-[2-(4-methylphenoxy)acetyl]benzohydrazide
CID 3368075
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4960799
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
3-bromo-N'-[2-(4-chlorophenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4959603
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide?
The IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide (CID 17356663) is 3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide is COCCOc1ccc(C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide?
The InChIKey is IUQGTGXBEUQKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O7/c1-27-8-9-28-16-7-2-12(10-15(16)19)18(24)21-20-17(23)11-29-14-5-3-13(4-6-14)22(25)26/h2-7,10H,8-9,11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide?
3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide has a molecular weight of 468.26 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide is sourced from PubChem (CID 17356663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).