2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C11H13N3O6S — CID 80514936

IUPAC2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C11H13N3O6S/c15-11(16)5-9-7-21(19,20)4-3-13(9)8-1-2-10(12-6-8)14(17)18/h1-2,6,9H,3-5,7H2,(H,15,16)
InChIKeyMIKLSEOMJFLMRH-UHFFFAOYSA-N
MW315.31 g/mol
LogP0.07
Rot. Bonds4

About 2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80514936) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80514936
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C11H13N3O6S/c15-11(16)5-9-7-21(19,20)4-3-13(9)8-1-2-10(12-6-8)14(17)18/h1-2,6,9H,3-5,7H2,(H,15,16)
InChIKeyMIKLSEOMJFLMRH-UHFFFAOYSA-N
XLogP0.07
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80514936) is 2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is MIKLSEOMJFLMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6S/c15-11(16)5-9-7-21(19,20)4-3-13(9)8-1-2-10(12-6-8)14(17)18/h1-2,6,9H,3-5,7H2,(H,15,16).
What are the key properties of 2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 315.31 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80514936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).