N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide

C12H17N3O4 — CID 21405335

IUPACN-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide
SMILESCCOCCN(CC)C(=O)c1cncc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-3-14(5-6-19-4-2)12(16)10-7-11(15(17)18)9-13-8-10/h7-9H,3-6H2,1-2H3
InChIKeyCOVFHNLSGLENEH-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.49
Rot. Bonds7

About N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide

N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide (PubChem CID 21405335) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide
PubChem CID21405335
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide
SMILESCCOCCN(CC)C(=O)c1cncc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-3-14(5-6-19-4-2)12(16)10-7-11(15(17)18)9-13-8-10/h7-9H,3-6H2,1-2H3
InChIKeyCOVFHNLSGLENEH-UHFFFAOYSA-N
XLogP1.49
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide?
The IUPAC name of N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide (CID 21405335) is N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide.
What is the SMILES notation for N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide?
The canonical SMILES for N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide is CCOCCN(CC)C(=O)c1cncc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide?
The InChIKey is COVFHNLSGLENEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-14(5-6-19-4-2)12(16)10-7-11(15(17)18)9-13-8-10/h7-9H,3-6H2,1-2H3.
What are the key properties of N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide?
N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 21405335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).