N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide

C21H16BrN3O5 — CID 4960799

IUPACN'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16BrN3O5/c22-18-12-16(14-4-2-1-3-5-14)8-11-19(18)30-13-20(26)23-24-21(27)15-6-9-17(10-7-15)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27)
InChIKeyIAJLYYWHEWFQBR-UHFFFAOYSA-N
MW470.28 g/mol
LogP3.86
Rot. Bonds6

About N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide

N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide (PubChem CID 4960799) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide
PubChem CID4960799
Molecular FormulaC21H16BrN3O5
Molecular Weight470.28 g/mol
Exact Mass469.03
IUPAC NameN'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16BrN3O5/c22-18-12-16(14-4-2-1-3-5-14)8-11-19(18)30-13-20(26)23-24-21(27)15-6-9-17(10-7-15)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27)
InChIKeyIAJLYYWHEWFQBR-UHFFFAOYSA-N
XLogP3.86
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.86
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-(2-bromo-4-tert-butylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 4922284
N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4960820
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide
CID 4922335
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 17189667
3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 17356663
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-2-iodobenzohydrazide
CID 4960754
N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235437
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-2-prop-2-enoxybenzohydrazide
CID 4960851
2-(4-bromo-2-methylphenoxy)-N'-[2-(2-bromo-4-phenylphenoxy)acetyl]acetohydrazide
CID 4960831

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide (CID 4960799) is N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide is O=C(COc1ccc(-c2ccccc2)cc1Br)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide?
The InChIKey is IAJLYYWHEWFQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c22-18-12-16(14-4-2-1-3-5-14)8-11-19(18)30-13-20(26)23-24-21(27)15-6-9-17(10-7-15)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide?
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide has a molecular weight of 470.28 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 4960799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).