ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate

C15H19N3O5 — CID 2858115

IUPACethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(CC)C(C)=NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-4-11(15(20)23-5-2)10(3)16-17-14(19)12-8-6-7-9-13(12)18(21)22/h6-9,11H,4-5H2,1-3H3,(H,17,19)
InChIKeyMQWSXNZOEWFCAT-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.29
Rot. Bonds7

About ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate

ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate (PubChem CID 2858115) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate
PubChem CID2858115
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nameethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(CC)C(C)=NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-4-11(15(20)23-5-2)10(3)16-17-14(19)12-8-6-7-9-13(12)18(21)22/h6-9,11H,4-5H2,1-3H3,(H,17,19)
InChIKeyMQWSXNZOEWFCAT-UHFFFAOYSA-N
XLogP2.29
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843
N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide
CID 840527
ethyl (3Z)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 6054754
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
N-[(Z)-1-(4-hydroxyphenyl)propylideneamino]-2-nitrobenzamide
CID 135899627
4-ethoxy-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]benzamide
CID 9214784
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitrobenzamide
CID 5396796
N-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-nitrobenzamide
CID 170922650
N-[1-(3-aminophenyl)ethylideneamino]-2-nitrobenzamide
CID 769756
ethyl (2S,3Z)-2-ethyl-3-(methoxycarbonylhydrazinylidene)butanoate
CID 7278066
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide
CID 135400720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate (CID 2858115) is ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate is CCOC(=O)C(CC)C(C)=NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate?
The InChIKey is MQWSXNZOEWFCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-4-11(15(20)23-5-2)10(3)16-17-14(19)12-8-6-7-9-13(12)18(21)22/h6-9,11H,4-5H2,1-3H3,(H,17,19).
What are the key properties of ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate?
ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate has a molecular weight of 321.33 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate is sourced from PubChem (CID 2858115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).