6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile

C10H10N4O4S — CID 103471174

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O4S/c11-4-7-3-9(14(15)16)10(12-5-7)13-8-1-2-19(17,18)6-8/h3,5,8H,1-2,6H2,(H,12,13)
InChIKeyMCBJRCVJPGMEID-UHFFFAOYSA-N
MW282.28 g/mol
LogP0.46
Rot. Bonds3

About 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile

6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 103471174) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID103471174
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O4S/c11-4-7-3-9(14(15)16)10(12-5-7)13-8-1-2-19(17,18)6-8/h3,5,8H,1-2,6H2,(H,12,13)
InChIKeyMCBJRCVJPGMEID-UHFFFAOYSA-N
XLogP0.46
TPSA125.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.46
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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Related Compounds

6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438166
6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471718
6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472329
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688
6-[(2-methylcyclopentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471641
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
5-nitro-6-[(2-oxopiperidin-3-yl)amino]pyridine-3-carbonitrile
CID 103471557
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile
CID 170428144
3-[(1,1-dioxothiolan-3-yl)amino]pyrazine-2-carbonitrile
CID 62671449
5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
CID 103472056
6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile
CID 103471684

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile (CID 103471174) is 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile is N#Cc1cnc(NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is MCBJRCVJPGMEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c11-4-7-3-9(14(15)16)10(12-5-7)13-8-1-2-19(17,18)6-8/h3,5,8H,1-2,6H2,(H,12,13).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile?
6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 282.28 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103471174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).