6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate

C12H13N4O4S- — CID 7102134

IUPAC6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate
SMILESO=C([O-])CCCCCNc1ccc2nsnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c17-10(18)4-2-1-3-7-13-9-6-5-8-11(15-21-14-8)12(9)16(19)20/h5-6,13H,1-4,7H2,(H,17,18)/p-1
InChIKeyOGKMCGKXYXLFMO-UHFFFAOYSA-M
MW309.33 g/mol
LogP1.32
Rot. Bonds8

About 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate

6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate (PubChem CID 7102134) has the molecular formula C12H13N4O4S- and a molecular weight of 309.33 g/mol. Its IUPAC name is 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate.

Molecular Properties

Compound Name6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate
PubChem CID7102134
Molecular FormulaC12H13N4O4S-
Molecular Weight309.33 g/mol
Exact Mass309.07
IUPAC Name6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate
SMILESO=C([O-])CCCCCNc1ccc2nsnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c17-10(18)4-2-1-3-7-13-9-6-5-8-11(15-21-14-8)12(9)16(19)20/h5-6,13H,1-4,7H2,(H,17,18)/p-1
InChIKeyOGKMCGKXYXLFMO-UHFFFAOYSA-M
XLogP1.32
TPSA121.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate?
The IUPAC name of 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate (CID 7102134) is 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate.
What is the SMILES notation for 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate?
The canonical SMILES for 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate is O=C([O-])CCCCCNc1ccc2nsnc2c1[N+](=O)[O-].
What is the InChIKey of 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate?
The InChIKey is OGKMCGKXYXLFMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N4O4S/c17-10(18)4-2-1-3-7-13-9-6-5-8-11(15-21-14-8)12(9)16(19)20/h5-6,13H,1-4,7H2,(H,17,18)/p-1.
What are the key properties of 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate?
6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate has a molecular weight of 309.33 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate is sourced from PubChem (CID 7102134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).