6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid

C12H14N4O5 — CID 81441699

IUPAC6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
SMILESNC(=O)C1CCN(c2ncc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N4O5/c13-10(17)7-1-3-15(4-2-7)11-9(16(20)21)5-8(6-14-11)12(18)19/h5-7H,1-4H2,(H2,13,17)(H,18,19)
InChIKeyZNOUCBDUVGPVGB-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.39
Rot. Bonds4

About 6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid

6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid (PubChem CID 81441699) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
PubChem CID81441699
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
SMILESNC(=O)C1CCN(c2ncc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N4O5/c13-10(17)7-1-3-15(4-2-7)11-9(16(20)21)5-8(6-14-11)12(18)19/h5-7H,1-4H2,(H2,13,17)(H,18,19)
InChIKeyZNOUCBDUVGPVGB-UHFFFAOYSA-N
XLogP0.39
TPSA139.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.39
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid (CID 81441699) is 6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid is NC(=O)C1CCN(c2ncc(C(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The InChIKey is ZNOUCBDUVGPVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c13-10(17)7-1-3-15(4-2-7)11-9(16(20)21)5-8(6-14-11)12(18)19/h5-7H,1-4H2,(H2,13,17)(H,18,19).
What are the key properties of 6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid?
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81441699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).