ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate

C16H15N5O6 — CID 73184186

IUPACethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate
SMILESCCOC(=O)CC(=NNc1ncccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N5O6/c1-2-27-15(22)10-13(11-5-7-12(8-6-11)20(23)24)18-19-16-14(21(25)26)4-3-9-17-16/h3-9H,2,10H2,1H3,(H,17,19)
InChIKeyAJEBUPSDJCMQQV-UHFFFAOYSA-N
MW373.33 g/mol
LogP2.67
Rot. Bonds8

About ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate

ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate (PubChem CID 73184186) has the molecular formula C16H15N5O6 and a molecular weight of 373.33 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate
PubChem CID73184186
Molecular FormulaC16H15N5O6
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Nameethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate
SMILESCCOC(=O)CC(=NNc1ncccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N5O6/c1-2-27-15(22)10-13(11-5-7-12(8-6-11)20(23)24)18-19-16-14(21(25)26)4-3-9-17-16/h3-9H,2,10H2,1H3,(H,17,19)
InChIKeyAJEBUPSDJCMQQV-UHFFFAOYSA-N
XLogP2.67
TPSA149.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate
CID 13332178
ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 6147446
ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate
CID 160882422
ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126078647
3-nitro-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridin-2-amine
CID 126097786
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
2-ethyl-2-N-(3-nitro-2-pyridinyl)butane-1,2-diamine
CID 63888017

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate (CID 73184186) is ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate is CCOC(=O)CC(=NNc1ncccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate?
The InChIKey is AJEBUPSDJCMQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O6/c1-2-27-15(22)10-13(11-5-7-12(8-6-11)20(23)24)18-19-16-14(21(25)26)4-3-9-17-16/h3-9H,2,10H2,1H3,(H,17,19).
What are the key properties of ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate?
ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate has a molecular weight of 373.33 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)-3-[(3-nitro-2-pyridinyl)hydrazinylidene]propanoate is sourced from PubChem (CID 73184186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).