methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate

C17H15N3O6 — CID 3728315

IUPACmethyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N3O6/c1-25-16(21)11-26-15-7-5-12(6-8-15)10-18-19-17(22)13-3-2-4-14(9-13)20(23)24/h2-10H,11H2,1H3,(H,19,22)
InChIKeyNYJOFHFHHJRPBJ-UHFFFAOYSA-N
MW357.32 g/mol
LogP1.91
Rot. Bonds7

About methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3728315) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3728315
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Namemethyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N3O6/c1-25-16(21)11-26-15-7-5-12(6-8-15)10-18-19-17(22)13-3-2-4-14(9-13)20(23)24/h2-10H,11H2,1H3,(H,19,22)
InChIKeyNYJOFHFHHJRPBJ-UHFFFAOYSA-N
XLogP1.91
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 51.91
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

3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4036375
methyl 2-[4-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126182183
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 3302951
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
methyl 2-[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 94833156
[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872848
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6011138
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3667452

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate (CID 3728315) is methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is NYJOFHFHHJRPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-25-16(21)11-26-15-7-5-12(6-8-15)10-18-19-17(22)13-3-2-4-14(9-13)20(23)24/h2-10H,11H2,1H3,(H,19,22).
What are the key properties of methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 357.32 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3728315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).