5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid

C11H13N3O4 — CID 114194423

IUPAC5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid
SMILESCCN(c1cnc([N+](=O)[O-])cc1C(=O)O)C1CC1
InChIInChI=1S/C11H13N3O4/c1-2-13(7-3-4-7)9-6-12-10(14(17)18)5-8(9)11(15)16/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyALJVHOSSIHBWID-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.68
Rot. Bonds5

About 5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid

5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid (PubChem CID 114194423) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid
PubChem CID114194423
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid
SMILESCCN(c1cnc([N+](=O)[O-])cc1C(=O)O)C1CC1
InChIInChI=1S/C11H13N3O4/c1-2-13(7-3-4-7)9-6-12-10(14(17)18)5-8(9)11(15)16/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyALJVHOSSIHBWID-UHFFFAOYSA-N
XLogP1.68
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid?
The IUPAC name of 5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid (CID 114194423) is 5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid.
What is the SMILES notation for 5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid?
The canonical SMILES for 5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid is CCN(c1cnc([N+](=O)[O-])cc1C(=O)O)C1CC1.
What is the InChIKey of 5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid?
The InChIKey is ALJVHOSSIHBWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-13(7-3-4-7)9-6-12-10(14(17)18)5-8(9)11(15)16/h5-7H,2-4H2,1H3,(H,15,16).
What are the key properties of 5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid?
5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid is sourced from PubChem (CID 114194423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).