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

C12H16N4O6S — CID 4174969

IUPACethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)CC(N)=NNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O6S/c1-3-22-12(17)7-11(13)15-14-9-5-4-8(23(2,20)21)6-10(9)16(18)19/h4-6,14H,3,7H2,1-2H3,(H2,13,15)
InChIKeyADDQJNJMNNBKOX-UHFFFAOYSA-N
MW344.35 g/mol
LogP0.64
Rot. Bonds7

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

ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate (PubChem CID 4174969) has the molecular formula C12H16N4O6S and a molecular weight of 344.35 g/mol. Its IUPAC name is ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate
PubChem CID4174969
Molecular FormulaC12H16N4O6S
Molecular Weight344.35 g/mol
Exact Mass344.08
IUPAC Nameethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)CC(N)=NNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O6S/c1-3-22-12(17)7-11(13)15-14-9-5-4-8(23(2,20)21)6-10(9)16(18)19/h4-6,14H,3,7H2,1-2H3,(H2,13,15)
InChIKeyADDQJNJMNNBKOX-UHFFFAOYSA-N
XLogP0.64
TPSA153.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
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
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
CID 53395501
ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate
CID 13332178
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049
ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 5238261

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate (CID 4174969) is ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate is CCOC(=O)CC(N)=NNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate?
The InChIKey is ADDQJNJMNNBKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O6S/c1-3-22-12(17)7-11(13)15-14-9-5-4-8(23(2,20)21)6-10(9)16(18)19/h4-6,14H,3,7H2,1-2H3,(H2,13,15).
What are the key properties of ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate?
ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate has a molecular weight of 344.35 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 4174969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).