methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C18H16BrN3O6 — CID 3536287

IUPACmethyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Br)cc1C=NNC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16BrN3O6/c1-27-18(24)11-28-16-7-6-14(19)8-13(16)10-20-21-17(23)9-12-4-2-3-5-15(12)22(25)26/h2-8,10H,9,11H2,1H3,(H,21,23)
InChIKeyQJULKIZXSFKQSH-UHFFFAOYSA-N
MW450.25 g/mol
LogP2.60
Rot. Bonds8

About methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3536287) has the molecular formula C18H16BrN3O6 and a molecular weight of 450.25 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3536287
Molecular FormulaC18H16BrN3O6
Molecular Weight450.25 g/mol
Exact Mass449.02
IUPAC Namemethyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Br)cc1C=NNC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16BrN3O6/c1-27-18(24)11-28-16-7-6-14(19)8-13(16)10-20-21-17(23)9-12-4-2-3-5-15(12)22(25)26/h2-8,10H,9,11H2,1H3,(H,21,23)
InChIKeyQJULKIZXSFKQSH-UHFFFAOYSA-N
XLogP2.60
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126376855
N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124548897
methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124553656
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126375860
[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3404303
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378663
(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839017
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1381696
N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 5224706
N-[(2-chlorophenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4291716

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3536287) is methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(Br)cc1C=NNC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is QJULKIZXSFKQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O6/c1-27-18(24)11-28-16-7-6-14(19)8-13(16)10-20-21-17(23)9-12-4-2-3-5-15(12)22(25)26/h2-8,10H,9,11H2,1H3,(H,21,23).
What are the key properties of methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 450.25 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3536287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).