4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol

C12H16N2O5S — CID 103114941

IUPAC4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol
SMILESCc1c(CNC2CS(=O)(=O)CC2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-8-9(3-2-4-11(8)14(16)17)5-13-10-6-20(18,19)7-12(10)15/h2-4,10,12-13,15H,5-7H2,1H3
InChIKeyBKWMDWHVTCGXDN-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.15
Rot. Bonds4

About 4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol

4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 103114941) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol
PubChem CID103114941
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol
SMILESCc1c(CNC2CS(=O)(=O)CC2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-8-9(3-2-4-11(8)14(16)17)5-13-10-6-20(18,19)7-12(10)15/h2-4,10,12-13,15H,5-7H2,1H3
InChIKeyBKWMDWHVTCGXDN-UHFFFAOYSA-N
XLogP0.15
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.15
H-Bond Donors ≤ 52
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

4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 64681377
2,2-dimethyl-3-[(2-methyl-3-nitrophenyl)methylamino]cyclobutan-1-ol
CID 114629537
1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine
CID 114503511
4-methyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 43508989
N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 103114597
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 103114591
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol
CID 60880094
2,2,5,5-tetramethyl-N-[(2-methyl-3-nitrophenyl)methyl]oxolan-3-amine
CID 104927068

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol (CID 103114941) is 4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol is Cc1c(CNC2CS(=O)(=O)CC2O)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is BKWMDWHVTCGXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8-9(3-2-4-11(8)14(16)17)5-13-10-6-20(18,19)7-12(10)15/h2-4,10,12-13,15H,5-7H2,1H3.
What are the key properties of 4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol?
4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 300.34 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 103114941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).