1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid

C10H12N4O5 — CID 135709681

IUPAC1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C10H12N4O5/c15-9-7(14(18)19)8(11-5-12-9)13-3-1-6(2-4-13)10(16)17/h5-6H,1-4H2,(H,16,17)(H,11,12,15)
InChIKeyHPUPWRKXEHBSCH-UHFFFAOYSA-N
MW268.23 g/mol
LogP-0.02
Rot. Bonds3

About 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid

1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 135709681) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID135709681
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C10H12N4O5/c15-9-7(14(18)19)8(11-5-12-9)13-3-1-6(2-4-13)10(16)17/h5-6H,1-4H2,(H,16,17)(H,11,12,15)
InChIKeyHPUPWRKXEHBSCH-UHFFFAOYSA-N
XLogP-0.02
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-0.02
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-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 135575738
ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135678119
methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135709668
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboxylic acid
CID 136958845
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-4-carboxylic acid
CID 137005102
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-ethylpiperidine-4-carboxylic acid
CID 137015804

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid (CID 135709681) is 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is HPUPWRKXEHBSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5/c15-9-7(14(18)19)8(11-5-12-9)13-3-1-6(2-4-13)10(16)17/h5-6H,1-4H2,(H,16,17)(H,11,12,15).
What are the key properties of 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 135709681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).