4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one

C12H15N3O5S — CID 79872255

IUPAC4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one
SMILESCNc1ccc([N+](=O)[O-])cc1CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H15N3O5S/c1-12(2)11(16)14(21(12,19)20)7-8-6-9(15(17)18)4-5-10(8)13-3/h4-6,13H,7H2,1-3H3
InChIKeyJMCUAZBZELKVID-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.09
Rot. Bonds4

About 4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one

4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one (PubChem CID 79872255) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one
PubChem CID79872255
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one
SMILESCNc1ccc([N+](=O)[O-])cc1CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H15N3O5S/c1-12(2)11(16)14(21(12,19)20)7-8-6-9(15(17)18)4-5-10(8)13-3/h4-6,13H,7H2,1-3H3
InChIKeyJMCUAZBZELKVID-UHFFFAOYSA-N
XLogP1.09
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5,5-dimethyl-3-[[2-(methylamino)-5-nitrophenyl]methyl]imidazolidine-2,4-dione
CID 62208513
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
4-methyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyridin-2-one
CID 62963611
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one
CID 80580730
N-methyl-4-nitro-2-[(4-nitroimidazol-1-yl)methyl]aniline
CID 62208516
N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline
CID 62208317
N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline
CID 114596595
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one (CID 79872255) is 4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one is CNc1ccc([N+](=O)[O-])cc1CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one?
The InChIKey is JMCUAZBZELKVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-12(2)11(16)14(21(12,19)20)7-8-6-9(15(17)18)4-5-10(8)13-3/h4-6,13H,7H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one?
4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one has a molecular weight of 313.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79872255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).