methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate

C11H11N3O6 — CID 22911679

IUPACmethyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O6/c1-20-10(16)6-9(15)12-13-11(17)7-2-4-8(5-3-7)14(18)19/h2-5H,6H2,1H3,(H,12,15)(H,13,17)
InChIKeyIOHPLZYIUODHCW-UHFFFAOYSA-N
MW281.22 g/mol
LogP-0.08
Rot. Bonds4

About methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate

methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate (PubChem CID 22911679) has the molecular formula C11H11N3O6 and a molecular weight of 281.22 g/mol. Its IUPAC name is methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
PubChem CID22911679
Molecular FormulaC11H11N3O6
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Namemethyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O6/c1-20-10(16)6-9(15)12-13-11(17)7-2-4-8(5-3-7)14(18)19/h2-5H,6H2,1H3,(H,12,15)(H,13,17)
InChIKeyIOHPLZYIUODHCW-UHFFFAOYSA-N
XLogP-0.08
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
N'-[2-(2,4-dimethoxyphenyl)acetyl]-4-nitrobenzohydrazide
CID 9401565
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 9401570
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 7702979
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3341760
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
N-(2-methoxyacetyl)-4-nitrobenzamide
CID 134085737
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-nitrobenzoate
CID 7859421
4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
CID 8869434

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate (CID 22911679) is methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate is COC(=O)CC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate?
The InChIKey is IOHPLZYIUODHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O6/c1-20-10(16)6-9(15)12-13-11(17)7-2-4-8(5-3-7)14(18)19/h2-5H,6H2,1H3,(H,12,15)(H,13,17).
What are the key properties of methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate?
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate has a molecular weight of 281.22 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate is sourced from PubChem (CID 22911679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).