6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid

C12H11N3O4S — CID 114403637

IUPAC6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid
SMILESCN(Cc1cccs1)c1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4S/c1-14(7-8-3-2-6-20-8)11-10(15(18)19)5-4-9(13-11)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyOLCOFFLGXMZPRE-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.39
Rot. Bonds5

About 6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid

6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid (PubChem CID 114403637) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid
PubChem CID114403637
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid
SMILESCN(Cc1cccs1)c1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4S/c1-14(7-8-3-2-6-20-8)11-10(15(18)19)5-4-9(13-11)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyOLCOFFLGXMZPRE-UHFFFAOYSA-N
XLogP2.39
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.39
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

N-methyl-3-nitro-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 9113799
6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid
CID 114403775
6-(N-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403394
6-[methyl(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid
CID 66456809
3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
CID 107190089
3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 18114264
6-[ethyl(thiophen-2-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 61437390
(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78939622
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
6-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 61455935
2-[ethyl(thiophen-2-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568359

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid (CID 114403637) is 6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid is CN(Cc1cccs1)c1nc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid?
The InChIKey is OLCOFFLGXMZPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-14(7-8-3-2-6-20-8)11-10(15(18)19)5-4-9(13-11)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid?
6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).