N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide

C17H16BrN3O5 — CID 3341760

IUPACN'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
SMILESCc1cc(Br)cc(C)c1OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16BrN3O5/c1-10-7-13(18)8-11(2)16(10)26-9-15(22)19-20-17(23)12-3-5-14(6-4-12)21(24)25/h3-8H,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyKXHPGGBZKNJXMK-UHFFFAOYSA-N
MW422.24 g/mol
LogP2.81
Rot. Bonds5

About N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide

N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide (PubChem CID 3341760) has the molecular formula C17H16BrN3O5 and a molecular weight of 422.24 g/mol. Its IUPAC name is N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
PubChem CID3341760
Molecular FormulaC17H16BrN3O5
Molecular Weight422.24 g/mol
Exact Mass421.03
IUPAC NameN'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
SMILESCc1cc(Br)cc(C)c1OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16BrN3O5/c1-10-7-13(18)8-11(2)16(10)26-9-15(22)19-20-17(23)12-3-5-14(6-4-12)21(24)25/h3-8H,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyKXHPGGBZKNJXMK-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 3464004
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4930820
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 9314835
N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3342780
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]pyridine-4-carbohydrazide
CID 3287161
2-(2,4-dibromo-6-methylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 4503873
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4960799
3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 3401535

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide (CID 3341760) is N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide is Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide?
The InChIKey is KXHPGGBZKNJXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O5/c1-10-7-13(18)8-11(2)16(10)26-9-15(22)19-20-17(23)12-3-5-14(6-4-12)21(24)25/h3-8H,9H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide?
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide has a molecular weight of 422.24 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 3341760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).