methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate

C9H11N3O4S — CID 80922757

IUPACmethyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(NN)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O4S/c1-16-9(13)5-17-8-3-6(11-10)2-7(4-8)12(14)15/h2-4,11H,5,10H2,1H3
InChIKeyACKDQZYUXQTWIW-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.15
Rot. Bonds5

About methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate

methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate (PubChem CID 80922757) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate
PubChem CID80922757
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Namemethyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(NN)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O4S/c1-16-9(13)5-17-8-3-6(11-10)2-7(4-8)12(14)15/h2-4,11H,5,10H2,1H3
InChIKeyACKDQZYUXQTWIW-UHFFFAOYSA-N
XLogP1.15
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
CID 80886168
2-(3-hydrazinyl-5-nitrophenyl)sulfanylethanol
CID 80921240
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
CID 114232329
(3-butan-2-ylsulfanyl-5-nitrophenyl)hydrazine
CID 80924770
[3-nitro-5-(trifluoromethylsulfanyl)phenyl]hydrazine
CID 166641635
2-(3-hydrazinyl-5-nitroanilino)acetamide
CID 80931618
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
CID 80890832
N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide
CID 4548359
3-hydrazinyl-N,N-bis(2-methoxyethyl)-5-nitroaniline
CID 80895595
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
2-(3-hydrazinyl-5-nitrophenoxy)ethanol
CID 80912775

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate (CID 80922757) is methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate is COC(=O)CSc1cc(NN)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate?
The InChIKey is ACKDQZYUXQTWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-16-9(13)5-17-8-3-6(11-10)2-7(4-8)12(14)15/h2-4,11H,5,10H2,1H3.
What are the key properties of methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate?
methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate has a molecular weight of 257.27 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 80922757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).