6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid

C17H17N3O6 — CID 58324474

IUPAC6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCCOC(=O)CN(Cc1ccccc1)c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O6/c1-2-26-15(21)11-19(10-12-6-4-3-5-7-12)16-14(20(24)25)8-13(9-18-16)17(22)23/h3-9H,2,10-11H2,1H3,(H,22,23)
InChIKeyVTBGNUKDSCSGNG-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.26
Rot. Bonds8

About 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid

6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 58324474) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID58324474
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCCOC(=O)CN(Cc1ccccc1)c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O6/c1-2-26-15(21)11-19(10-12-6-4-3-5-7-12)16-14(20(24)25)8-13(9-18-16)17(22)23/h3-9H,2,10-11H2,1H3,(H,22,23)
InChIKeyVTBGNUKDSCSGNG-UHFFFAOYSA-N
XLogP2.26
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.26
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-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81442388
N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511823
ethyl 2-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate
CID 5154434
ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
CID 3838017
ethyl 2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 66280292
6-[benzyl(ethyl)amino]-5-bromopyridine-3-carboxylic acid
CID 84610251
6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511810
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81441318
ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate
CID 83271526
ethyl 2-(N-ethyl-2-methyl-6-nitroanilino)acetate
CID 115554038

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid (CID 58324474) is 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid is CCOC(=O)CN(Cc1ccccc1)c1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is VTBGNUKDSCSGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-2-26-15(21)11-19(10-12-6-4-3-5-7-12)16-14(20(24)25)8-13(9-18-16)17(22)23/h3-9H,2,10-11H2,1H3,(H,22,23).
What are the key properties of 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid?
6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 58324474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).