diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate

C13H16N4O6 — CID 10639679

IUPACdiethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate
SMILESCCOC(=O)C(=NN(C)c1ncccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H16N4O6/c1-4-22-12(18)10(13(19)23-5-2)15-16(3)11-9(17(20)21)7-6-8-14-11/h6-8H,4-5H2,1-3H3
InChIKeyHSWJONIFMJWLSD-UHFFFAOYSA-N
MW324.29 g/mol
LogP0.91
Rot. Bonds7

About diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate

diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate (PubChem CID 10639679) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate
PubChem CID10639679
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Namediethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate
SMILESCCOC(=O)C(=NN(C)c1ncccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H16N4O6/c1-4-22-12(18)10(13(19)23-5-2)15-16(3)11-9(17(20)21)7-6-8-14-11/h6-8H,4-5H2,1-3H3
InChIKeyHSWJONIFMJWLSD-UHFFFAOYSA-N
XLogP0.91
TPSA124.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
N-ethyl-N-(3-nitro-2-pyridinyl)propanamide
CID 155572515
ethyl 2-[cyclopropyl-(3-nitro-2-pyridinyl)amino]acetate
CID 62006677
(3-nitro-2-pyridinyl) 2-hydroxybutanoate
CID 57203374
ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate
CID 139643971
N,N,N'-trimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 133356104
ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
CID 40547203
ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 19911516
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
CID 6786703
ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate
CID 160882422
ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
CID 133185650
N-(2-ethylphenyl)-2-[methyl-(3-nitro-2-pyridinyl)amino]acetamide
CID 9195857

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate?
The IUPAC name of diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate (CID 10639679) is diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate.
What is the SMILES notation for diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate?
The canonical SMILES for diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate is CCOC(=O)C(=NN(C)c1ncccc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate?
The InChIKey is HSWJONIFMJWLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-4-22-12(18)10(13(19)23-5-2)15-16(3)11-9(17(20)21)7-6-8-14-11/h6-8H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate?
diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate has a molecular weight of 324.29 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate is sourced from PubChem (CID 10639679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).