N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide

C18H18BrN3O6 — CID 4944233

IUPACN'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)C(C)Oc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C18H18BrN3O6/c1-11-7-8-15(13(19)9-11)27-10-17(23)20-21-18(24)12(2)28-16-6-4-3-5-14(16)22(25)26/h3-9,12H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyLNMDHQRFQXOBKF-UHFFFAOYSA-N
MW452.26 g/mol
LogP2.66
Rot. Bonds7

About N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide

N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide (PubChem CID 4944233) has the molecular formula C18H18BrN3O6 and a molecular weight of 452.26 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
PubChem CID4944233
Molecular FormulaC18H18BrN3O6
Molecular Weight452.26 g/mol
Exact Mass451.04
IUPAC NameN'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)C(C)Oc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C18H18BrN3O6/c1-11-7-8-15(13(19)9-11)27-10-17(23)20-21-18(24)12(2)28-16-6-4-3-5-14(16)22(25)26/h3-9,12H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyLNMDHQRFQXOBKF-UHFFFAOYSA-N
XLogP2.66
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
CID 9206084
N'-[2-(3-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
CID 4944192
(2R)-N'-[2-(2-methoxyphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
CID 9206073
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2,6-dimethylphenoxy)propanehydrazide
CID 4958704
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-(2-nitrophenoxy)acetohydrazide
CID 4931287
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(4-phenylphenoxy)propanehydrazide
CID 4952015
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944269
2,4-dimethyl-N'-[2-(2-nitrophenoxy)acetyl]benzohydrazide
CID 26247019
N'-[2-(2-chlorophenoxy)acetyl]-2-(2,5-dimethylphenoxy)propanehydrazide
CID 4945053
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941347
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide?
The IUPAC name of N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide (CID 4944233) is N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide is Cc1ccc(OCC(=O)NNC(=O)C(C)Oc2ccccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide?
The InChIKey is LNMDHQRFQXOBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O6/c1-11-7-8-15(13(19)9-11)27-10-17(23)20-21-18(24)12(2)28-16-6-4-3-5-14(16)22(25)26/h3-9,12H,10H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide?
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide has a molecular weight of 452.26 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide is sourced from PubChem (CID 4944233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).