N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide

C11H14N4O5S — CID 62235008

IUPACN-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
SMILESNNc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5S/c12-14-9-2-1-7(5-10(9)15(17)18)11(16)13-8-3-4-21(19,20)6-8/h1-2,5,8,14H,3-4,6,12H2,(H,13,16)
InChIKeyRSDYRZAHLWPBCH-UHFFFAOYSA-N
MW314.32 g/mol
LogP-0.20
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide

N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide (PubChem CID 62235008) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
PubChem CID62235008
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
SMILESNNc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5S/c12-14-9-2-1-7(5-10(9)15(17)18)11(16)13-8-3-4-21(19,20)6-8/h1-2,5,8,14H,3-4,6,12H2,(H,13,16)
InChIKeyRSDYRZAHLWPBCH-UHFFFAOYSA-N
XLogP-0.20
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
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

4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 16824424
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
CID 43215623
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
N-(cyclobutylmethyl)-4-hydrazinyl-3-nitrobenzamide
CID 62242655
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-hydrazinyl-3-nitro-N-propylbenzamide
CID 62237139
1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
CID 3844437
N-(2,2-dimethylcyclopentyl)-4-hydrazinyl-3-nitrobenzamide
CID 79870740
N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide (CID 62235008) is N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide is NNc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide?
The InChIKey is RSDYRZAHLWPBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c12-14-9-2-1-7(5-10(9)15(17)18)11(16)13-8-3-4-21(19,20)6-8/h1-2,5,8,14H,3-4,6,12H2,(H,13,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide?
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide has a molecular weight of 314.32 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide is sourced from PubChem (CID 62235008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).