6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile

C11H12N4O4S — CID 103471684

IUPAC6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NC2CCCS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S/c12-6-9-10(15(16)17)3-4-11(14-9)13-8-2-1-5-20(18,19)7-8/h3-4,8H,1-2,5,7H2,(H,13,14)
InChIKeyLZTCLTWJNMREKY-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.85
Rot. Bonds3

About 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile

6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile (PubChem CID 103471684) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile
PubChem CID103471684
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NC2CCCS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S/c12-6-9-10(15(16)17)3-4-11(14-9)13-8-2-1-5-20(18,19)7-8/h3-4,8H,1-2,5,7H2,(H,13,14)
InChIKeyLZTCLTWJNMREKY-UHFFFAOYSA-N
XLogP0.85
TPSA125.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.85
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'}

Analyze 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688
6-[(4-methylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471198
6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471885
6-[(3-methoxycyclobutyl)amino]-3-nitropyridine-2-carbonitrile
CID 103578096
6-[(2-aminocyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472216
3-nitro-6-[(4-propylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471477
6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471178
3-nitro-6-[(2-propan-2-ylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471906
6-[(2-ethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471422
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile (CID 103471684) is 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile is N#Cc1nc(NC2CCCS(=O)(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile?
The InChIKey is LZTCLTWJNMREKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c12-6-9-10(15(16)17)3-4-11(14-9)13-8-2-1-5-20(18,19)7-8/h3-4,8H,1-2,5,7H2,(H,13,14).
What are the key properties of 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile?
6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile has a molecular weight of 296.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).