3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide

C12H16N4O3S — CID 115549555

IUPAC3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1cccc(NN)c1[N+](=O)[O-])C1CCSC1
InChIInChI=1S/C12H16N4O3S/c1-15(8-5-6-20-7-8)12(17)9-3-2-4-10(14-13)11(9)16(18)19/h2-4,8,14H,5-7,13H2,1H3
InChIKeyCAKSEONITFXLQE-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.46
Rot. Bonds4

About 3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide

3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide (PubChem CID 115549555) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide
PubChem CID115549555
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1cccc(NN)c1[N+](=O)[O-])C1CCSC1
InChIInChI=1S/C12H16N4O3S/c1-15(8-5-6-20-7-8)12(17)9-3-2-4-10(14-13)11(9)16(18)19/h2-4,8,14H,5-7,13H2,1H3
InChIKeyCAKSEONITFXLQE-UHFFFAOYSA-N
XLogP1.46
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
CID 43296386
3-hydrazinyl-N-(2-hydroxypropyl)-N-methyl-2-nitrobenzamide
CID 115549585
4-hydrazinyl-N,3-dimethyl-N-(thiolan-3-yl)benzamide
CID 63212671
N-(dicyclopropylmethyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549532
N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682849
3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 107298915
3-hydrazinyl-N-methyl-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 115549688
3-amino-N-methyl-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682848
3-chloro-N-cyclopentyl-N-methyl-2-nitrobenzamide
CID 79831168
N-ethyl-3-hydrazinyl-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 115549684
4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 62168467
2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 103852286

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide?
The IUPAC name of 3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide (CID 115549555) is 3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide is CN(C(=O)c1cccc(NN)c1[N+](=O)[O-])C1CCSC1.
What is the InChIKey of 3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide?
The InChIKey is CAKSEONITFXLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-15(8-5-6-20-7-8)12(17)9-3-2-4-10(14-13)11(9)16(18)19/h2-4,8,14H,5-7,13H2,1H3.
What are the key properties of 3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide?
3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide has a molecular weight of 296.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 115549555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).