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

C10H12BrN3O4S — CID 103519265

IUPAC3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H12BrN3O4S/c11-8-5-12-6-9(14(15)16)10(8)13-7-1-3-19(17,18)4-2-7/h5-7H,1-4H2,(H,12,13)
InChIKeyQTRCYFVLJYESKT-UHFFFAOYSA-N
MW350.19 g/mol
LogP1.74
Rot. Bonds3

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

3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine (PubChem CID 103519265) has the molecular formula C10H12BrN3O4S and a molecular weight of 350.19 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine
PubChem CID103519265
Molecular FormulaC10H12BrN3O4S
Molecular Weight350.19 g/mol
Exact Mass348.97
IUPAC Name3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H12BrN3O4S/c11-8-5-12-6-9(14(15)16)10(8)13-7-1-3-19(17,18)4-2-7/h5-7H,1-4H2,(H,12,13)
InChIKeyQTRCYFVLJYESKT-UHFFFAOYSA-N
XLogP1.74
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.74
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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Related Compounds

3-bromo-5-nitro-N-(thian-4-yl)pyridin-4-amine
CID 113343669
4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
CID 103519286
3-bromo-N-(2-methylcyclopropyl)-5-nitropyridin-4-amine
CID 103877991
3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine
CID 133473697
3-bromo-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-4-amine
CID 103519427
tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 68897720
N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 103519567
3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine
CID 103519381
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine
CID 103878152
3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine
CID 114121837
3,5-dibromo-N-cyclopropylpyridin-4-amine
CID 130831793

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine (CID 103519265) is 3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine is O=[N+]([O-])c1cncc(Br)c1NC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine?
The InChIKey is QTRCYFVLJYESKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4S/c11-8-5-12-6-9(14(15)16)10(8)13-7-1-3-19(17,18)4-2-7/h5-7H,1-4H2,(H,12,13).
What are the key properties of 3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine?
3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine has a molecular weight of 350.19 g/mol, XLogP of 1.74, 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-4-yl)-5-nitropyridin-4-amine is sourced from PubChem (CID 103519265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).