3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine

C11H14BrN3O4S — CID 104507999

IUPAC3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2CCCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H14BrN3O4S/c1-7-9(15(16)17)5-13-11(10(7)12)14-8-3-2-4-20(18,19)6-8/h5,8H,2-4,6H2,1H3,(H,13,14)
InChIKeyYLHINJOQBLDJMO-UHFFFAOYSA-N
MW364.22 g/mol
LogP2.05
Rot. Bonds3

About 3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine

3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine (PubChem CID 104507999) has the molecular formula C11H14BrN3O4S and a molecular weight of 364.22 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
PubChem CID104507999
Molecular FormulaC11H14BrN3O4S
Molecular Weight364.22 g/mol
Exact Mass362.99
IUPAC Name3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2CCCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H14BrN3O4S/c1-7-9(15(16)17)5-13-11(10(7)12)14-8-3-2-4-20(18,19)6-8/h5,8H,2-4,6H2,1H3,(H,13,14)
InChIKeyYLHINJOQBLDJMO-UHFFFAOYSA-N
XLogP2.05
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine (CID 104507999) is 3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NC2CCCS(=O)(=O)C2)c1Br.
What is the InChIKey of 3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine?
The InChIKey is YLHINJOQBLDJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4S/c1-7-9(15(16)17)5-13-11(10(7)12)14-8-3-2-4-20(18,19)6-8/h5,8H,2-4,6H2,1H3,(H,13,14).
What are the key properties of 3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine has a molecular weight of 364.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104507999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).