ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate

C18H19ClN4O4 — CID 44614518

IUPACethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate
SMILESCCO/C(CC(=O)NCc1ccc(Cl)cc1)=N\Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN4O4/c1-2-27-18(22-21-15-5-3-4-6-16(15)23(25)26)11-17(24)20-12-13-7-9-14(19)10-8-13/h3-10,21H,2,11-12H2,1H3,(H,20,24)/b22-18-
InChIKeyGLMCWUICATWEKL-PYCFMQQDSA-N
MW390.83 g/mol
LogP3.72
Rot. Bonds8

About ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate

ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate (PubChem CID 44614518) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate.

Molecular Properties

Compound Nameethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate
PubChem CID44614518
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Nameethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate
SMILESCCO/C(CC(=O)NCc1ccc(Cl)cc1)=N\Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN4O4/c1-2-27-18(22-21-15-5-3-4-6-16(15)23(25)26)11-17(24)20-12-13-7-9-14(19)10-8-13/h3-10,21H,2,11-12H2,1H3,(H,20,24)/b22-18-
InChIKeyGLMCWUICATWEKL-PYCFMQQDSA-N
XLogP3.72
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(2-nitrophenyl)propanehydrazonate
CID 27210078
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108946830
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843
ethyl (2Z)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 27276473
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate
CID 135543738
N-[(4-chlorophenyl)methyl]-N'-(2-ethoxyphenyl)propanediamide
CID 108946779
ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
CID 27276407
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate
CID 6413874

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate?
The IUPAC name of ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate (CID 44614518) is ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate.
What is the SMILES notation for ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate?
The canonical SMILES for ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate is CCO/C(CC(=O)NCc1ccc(Cl)cc1)=N\Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate?
The InChIKey is GLMCWUICATWEKL-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-2-27-18(22-21-15-5-3-4-6-16(15)23(25)26)11-17(24)20-12-13-7-9-14(19)10-8-13/h3-10,21H,2,11-12H2,1H3,(H,20,24)/b22-18-.
What are the key properties of ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate?
ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate has a molecular weight of 390.83 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-3-[(4-chlorophenyl)methylamino]-N-(2-nitrophenyl)-3-oxopropanehydrazonate is sourced from PubChem (CID 44614518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).