1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid

C10H11ClN4O4 — CID 7147260

IUPAC1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H11ClN4O4/c11-10-12-5-7(15(18)19)8(13-10)14-3-1-6(2-4-14)9(16)17/h5-6H,1-4H2,(H,16,17)
InChIKeyQFHOETNXYUXXKQ-UHFFFAOYSA-N
MW286.68 g/mol
LogP1.34
Rot. Bonds3

About 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid

1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 7147260) has the molecular formula C10H11ClN4O4 and a molecular weight of 286.68 g/mol. Its IUPAC name is 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID7147260
Molecular FormulaC10H11ClN4O4
Molecular Weight286.68 g/mol
Exact Mass286.05
IUPAC Name1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H11ClN4O4/c11-10-12-5-7(15(18)19)8(13-10)14-3-1-6(2-4-14)9(16)17/h5-6H,1-4H2,(H,16,17)
InChIKeyQFHOETNXYUXXKQ-UHFFFAOYSA-N
XLogP1.34
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 51.34
H-Bond Donors ≤ 51
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-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 7147259
2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 58638538
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
1-(5-amino-2-chloropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 18801422
benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 87275254
3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
CID 114043276
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate
CID 141261528
5-nitro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 4057749
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81441699
1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79173009

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid (CID 7147260) is 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is QFHOETNXYUXXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O4/c11-10-12-5-7(15(18)19)8(13-10)14-3-1-6(2-4-14)9(16)17/h5-6H,1-4H2,(H,16,17).
What are the key properties of 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid?
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 286.68 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 7147260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).