6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid

C12H15N3O5 — CID 102739947

IUPAC6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid
SMILESCN(CCOc1nc(C(=O)O)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H15N3O5/c1-14(8-2-3-8)6-7-20-11-10(15(18)19)5-4-9(13-11)12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyDFCCLLYPKNKTEX-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.16
Rot. Bonds7

About 6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid

6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid (PubChem CID 102739947) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid
PubChem CID102739947
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid
SMILESCN(CCOc1nc(C(=O)O)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H15N3O5/c1-14(8-2-3-8)6-7-20-11-10(15(18)19)5-4-9(13-11)12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyDFCCLLYPKNKTEX-UHFFFAOYSA-N
XLogP1.16
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid (CID 102739947) is 6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid is CN(CCOc1nc(C(=O)O)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid?
The InChIKey is DFCCLLYPKNKTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-14(8-2-3-8)6-7-20-11-10(15(18)19)5-4-9(13-11)12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid?
6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 102739947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).