4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid

C11H10N4O4S — CID 103470090

IUPAC4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
SMILESN#Cc1nc(N2CCSCC2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4S/c12-5-7-8(15(18)19)1-2-10(13-7)14-3-4-20-6-9(14)11(16)17/h1-2,9H,3-4,6H2,(H,16,17)
InChIKeyVFEPWEZGYJCQKQ-UHFFFAOYSA-N
MW294.29 g/mol
LogP0.87
Rot. Bonds3

About 4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid

4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid (PubChem CID 103470090) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
PubChem CID103470090
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Name4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
SMILESN#Cc1nc(N2CCSCC2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4S/c12-5-7-8(15(18)19)1-2-10(13-7)14-3-4-20-6-9(14)11(16)17/h1-2,9H,3-4,6H2,(H,16,17)
InChIKeyVFEPWEZGYJCQKQ-UHFFFAOYSA-N
XLogP0.87
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.87
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

3-nitro-6-piperidin-1-ylpyridine-2-carbonitrile
CID 133499892
6-(4-hydroxy-3-methylpiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103473000
3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid
CID 103470056
4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82900792
4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82905209
6-(3-aminopiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103472225
(2S)-1-(6-cyano-5-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 122059695
6-[4-methyl-4-(methylamino)piperidin-1-yl]-3-nitropyridine-2-carbonitrile
CID 103472568
4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 114041458
6-[3-(hydroxymethyl)morpholin-4-yl]-3-nitropyridine-2-carbonitrile
CID 103472986
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82904902
4-[5-(dimethylsulfamoyl)-2-pyridinyl]thiomorpholine-3-carboxylic acid
CID 103340906

Frequently Asked Questions

What is the IUPAC name of 4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid (CID 103470090) is 4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid is N#Cc1nc(N2CCSCC2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid?
The InChIKey is VFEPWEZGYJCQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c12-5-7-8(15(18)19)1-2-10(13-7)14-3-4-20-6-9(14)11(16)17/h1-2,9H,3-4,6H2,(H,16,17).
What are the key properties of 4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid?
4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid has a molecular weight of 294.29 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 103470090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).