6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid

C13H13N3O4S — CID 114404236

IUPAC6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid
SMILESCc1cc(CNc2nc(C(=O)O)ccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H13N3O4S/c1-7-5-9(21-8(7)2)6-14-12-11(16(19)20)4-3-10(15-12)13(17)18/h3-5H,6H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyIZXATWYLXMVHTE-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.98
Rot. Bonds5

About 6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid

6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid (PubChem CID 114404236) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid
PubChem CID114404236
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid
SMILESCc1cc(CNc2nc(C(=O)O)ccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H13N3O4S/c1-7-5-9(21-8(7)2)6-14-12-11(16(19)20)4-3-10(15-12)13(17)18/h3-5H,6H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyIZXATWYLXMVHTE-UHFFFAOYSA-N
XLogP2.98
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
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

2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80842747
N-[(4,5-dimethylthiophen-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80931129
3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
CID 82769414
6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114403481
5-nitro-6-(octylamino)pyridine-2-carboxylic acid
CID 114404374
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 65245868
6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 65245310
6-(2-morpholin-4-ylethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403496
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
2-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80808195
6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404286

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid (CID 114404236) is 6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid is Cc1cc(CNc2nc(C(=O)O)ccc2[N+](=O)[O-])sc1C.
What is the InChIKey of 6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid?
The InChIKey is IZXATWYLXMVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7-5-9(21-8(7)2)6-14-12-11(16(19)20)4-3-10(15-12)13(17)18/h3-5H,6H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid?
6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).