1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one

C11H13N5O3S — CID 21282810

IUPAC1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2ccccc2N(CN=[N+]=[N-])S1(=O)=O
InChIInChI=1S/C11H13N5O3S/c1-8(2)16-11(17)9-5-3-4-6-10(9)15(7-13-14-12)20(16,18)19/h3-6,8H,7H2,1-2H3
InChIKeyMXMNGDQFGWILSP-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.87
Rot. Bonds3

About 1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one

1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one (PubChem CID 21282810) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one
PubChem CID21282810
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2ccccc2N(CN=[N+]=[N-])S1(=O)=O
InChIInChI=1S/C11H13N5O3S/c1-8(2)16-11(17)9-5-3-4-6-10(9)15(7-13-14-12)20(16,18)19/h3-6,8H,7H2,1-2H3
InChIKeyMXMNGDQFGWILSP-UHFFFAOYSA-N
XLogP1.87
TPSA106.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one?
The IUPAC name of 1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one (CID 21282810) is 1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one.
What is the SMILES notation for 1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one?
The canonical SMILES for 1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one is CC(C)N1C(=O)c2ccccc2N(CN=[N+]=[N-])S1(=O)=O.
What is the InChIKey of 1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one?
The InChIKey is MXMNGDQFGWILSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-8(2)16-11(17)9-5-3-4-6-10(9)15(7-13-14-12)20(16,18)19/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one?
1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one has a molecular weight of 295.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 21282810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).