ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate

C12H16N4O4 — CID 43834832

IUPACethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)C/C(N)=N\Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-3-20-12(17)7-11(13)15-14-9-5-4-8(2)6-10(9)16(18)19/h4-6,14H,3,7H2,1-2H3,(H2,13,15)
InChIKeyHZPSPOXIJNYSBV-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.54
Rot. Bonds6

About ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate

ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate (PubChem CID 43834832) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
PubChem CID43834832
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Nameethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)C/C(N)=N\Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-3-20-12(17)7-11(13)15-14-9-5-4-8(2)6-10(9)16(18)19/h4-6,14H,3,7H2,1-2H3,(H2,13,15)
InChIKeyHZPSPOXIJNYSBV-UHFFFAOYSA-N
XLogP1.54
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.54
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

ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 4174969
ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
CID 53395501
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
CID 27276407
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate
CID 13332178
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate (CID 43834832) is ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate is CCOC(=O)C/C(N)=N\Nc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate?
The InChIKey is HZPSPOXIJNYSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-3-20-12(17)7-11(13)15-14-9-5-4-8(2)6-10(9)16(18)19/h4-6,14H,3,7H2,1-2H3,(H2,13,15).
What are the key properties of ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate?
ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate has a molecular weight of 280.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 43834832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).