ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate

C19H17N5O7 — CID 173169718

IUPACethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)NC1c1ccccc1
InChIInChI=1S/C19H17N5O7/c1-2-31-19(26)15-16(11-6-4-3-5-7-11)20-18(25)17(15)22-21-13-9-8-12(23(27)28)10-14(13)24(29)30/h3-10,15-16,21H,2H2,1H3,(H,20,25)
InChIKeyNWBQDZBVPIPYPK-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.32
Rot. Bonds7

About ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate

ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate (PubChem CID 173169718) has the molecular formula C19H17N5O7 and a molecular weight of 427.37 g/mol. Its IUPAC name is ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate
PubChem CID173169718
Molecular FormulaC19H17N5O7
Molecular Weight427.37 g/mol
Exact Mass427.11
IUPAC Nameethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)NC1c1ccccc1
InChIInChI=1S/C19H17N5O7/c1-2-31-19(26)15-16(11-6-4-3-5-7-11)20-18(25)17(15)22-21-13-9-8-12(23(27)28)10-14(13)24(29)30/h3-10,15-16,21H,2H2,1H3,(H,20,25)
InChIKeyNWBQDZBVPIPYPK-UHFFFAOYSA-N
XLogP2.32
TPSA166.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl (2Z)-2-[(2Z)-3-benzyl-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 154584456
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 129382287
ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate
CID 10813253
2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline
CID 2777837
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate (CID 173169718) is ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate is CCOC(=O)C1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is NWBQDZBVPIPYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O7/c1-2-31-19(26)15-16(11-6-4-3-5-7-11)20-18(25)17(15)22-21-13-9-8-12(23(27)28)10-14(13)24(29)30/h3-10,15-16,21H,2H2,1H3,(H,20,25).
What are the key properties of ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate?
ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 427.37 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 173169718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).