[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone

C12H15N3O4S — CID 62181229

IUPAC[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H15N3O4S/c1-13-11-3-2-9(15(17)18)8-10(11)12(16)14-4-6-20(19)7-5-14/h2-3,8,13H,4-7H2,1H3
InChIKeyNATWTFDITPKCMC-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.84
Rot. Bonds3

About [2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone

[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 62181229) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is [2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID62181229
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H15N3O4S/c1-13-11-3-2-9(15(17)18)8-10(11)12(16)14-4-6-20(19)7-5-14/h2-3,8,13H,4-7H2,1H3
InChIKeyNATWTFDITPKCMC-UHFFFAOYSA-N
XLogP0.84
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18104774
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
(2-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236217
[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 62171436
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone
CID 38209412
[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62171291
[2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24531915
(2-bromo-5-nitrophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304434
(3-ethylmorpholin-4-yl)-[2-(methylamino)-5-nitrophenyl]methanone
CID 62169101
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 104699339
N-(3,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 24531986

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 62181229) is [2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone is CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCS(=O)CC1.
What is the InChIKey of [2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is NATWTFDITPKCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-13-11-3-2-9(15(17)18)8-10(11)12(16)14-4-6-20(19)7-5-14/h2-3,8,13H,4-7H2,1H3.
What are the key properties of [2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 297.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 62181229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).