2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one

C12H13N3O5S — CID 103072296

IUPAC2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESC=C(CNC)CN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O
InChIInChI=1S/C12H13N3O5S/c1-8(6-13-2)7-14-12(16)10-4-3-9(15(17)18)5-11(10)21(14,19)20/h3-5,13H,1,6-7H2,2H3
InChIKeyDDSAZAWUYMLEAF-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.51
Rot. Bonds5

About 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 103072296) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID103072296
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESC=C(CNC)CN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O
InChIInChI=1S/C12H13N3O5S/c1-8(6-13-2)7-14-12(16)10-4-3-9(15(17)18)5-11(10)21(14,19)20/h3-5,13H,1,6-7H2,2H3
InChIKeyDDSAZAWUYMLEAF-UHFFFAOYSA-N
XLogP0.51
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one (CID 103072296) is 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one is C=C(CNC)CN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O.
What is the InChIKey of 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is DDSAZAWUYMLEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-8(6-13-2)7-14-12(16)10-4-3-9(15(17)18)5-11(10)21(14,19)20/h3-5,13H,1,6-7H2,2H3.
What are the key properties of 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 311.32 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 103072296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).