1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid

C13H18N4O4 — CID 79827542

IUPAC1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc([N+](=O)[O-])c(N)n2)C1
InChIInChI=1S/C13H18N4O4/c1-2-13(12(18)19)6-3-7-16(8-13)10-5-4-9(17(20)21)11(14)15-10/h4-5H,2-3,6-8H2,1H3,(H2,14,15)(H,18,19)
InChIKeyVLTFSQKBPIPEMP-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.65
Rot. Bonds4

About 1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid

1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid (PubChem CID 79827542) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
PubChem CID79827542
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc([N+](=O)[O-])c(N)n2)C1
InChIInChI=1S/C13H18N4O4/c1-2-13(12(18)19)6-3-7-16(8-13)10-5-4-9(17(20)21)11(14)15-10/h4-5H,2-3,6-8H2,1H3,(H2,14,15)(H,18,19)
InChIKeyVLTFSQKBPIPEMP-UHFFFAOYSA-N
XLogP1.65
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.65
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

1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407553
3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid
CID 63136304
1-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
CID 63136387
3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid
CID 63136353
6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 21354525
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655
1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436128
1-(6-amino-5-nitro-2-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79827817
1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid
CID 79828132
3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid
CID 79826424
1-(6-amino-5-nitro-2-pyridinyl)-N-methylpiperidine-3-carboxamide
CID 103198490

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid (CID 79827542) is 1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2ccc([N+](=O)[O-])c(N)n2)C1.
What is the InChIKey of 1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is VLTFSQKBPIPEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-2-13(12(18)19)6-3-7-16(8-13)10-5-4-9(17(20)21)11(14)15-10/h4-5H,2-3,6-8H2,1H3,(H2,14,15)(H,18,19).
What are the key properties of 1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid?
1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 79827542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).