1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate

C10H10ClN4O4- — CID 7147259

IUPAC1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
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)/p-1
InChIKeyQFHOETNXYUXXKQ-UHFFFAOYSA-M
MW285.67 g/mol
LogP0.00
Rot. Bonds3

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

1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 7147259) has the molecular formula C10H10ClN4O4- and a molecular weight of 285.67 g/mol. Its IUPAC name is 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID7147259
Molecular FormulaC10H10ClN4O4-
Molecular Weight285.67 g/mol
Exact Mass285.04
IUPAC Name1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
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)/p-1
InChIKeyQFHOETNXYUXXKQ-UHFFFAOYSA-M
XLogP0.00
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-carboxylic acid
CID 7147260
2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 58638538
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
1-(5-amino-2-chloropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 18801422
3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
CID 114043276
5-nitro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 4057749
benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 87275254
methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate
CID 141261528
1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663794
1-(5-bromo-2-chloropyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 79076088
methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate
CID 58405335

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate (CID 7147259) is 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate 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-carboxylate?
The InChIKey is QFHOETNXYUXXKQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 285.67 g/mol, XLogP of 0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 7147259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).