[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone

C16H15ClN4O4 — CID 122259334

IUPAC[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C16H15ClN4O4/c17-11-8-18-16(19-9-11)25-12-4-3-7-20(10-12)15(22)13-5-1-2-6-14(13)21(23)24/h1-2,5-6,8-9,12H,3-4,7,10H2
InChIKeyGZYYBBXBRXOBFZ-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.72
Rot. Bonds4

About [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone

[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 122259334) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone
PubChem CID122259334
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Name[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C16H15ClN4O4/c17-11-8-18-16(19-9-11)25-12-4-3-7-20(10-12)15(22)13-5-1-2-6-14(13)21(23)24/h1-2,5-6,8-9,12H,3-4,7,10H2
InChIKeyGZYYBBXBRXOBFZ-UHFFFAOYSA-N
XLogP2.72
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.72
H-Bond Donors ≤ 50
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

(2-nitrophenyl)-(3-pyridin-4-yloxypiperidin-1-yl)methanone
CID 122255746
(2-chlorophenyl)-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 119100517
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122259402
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 122259400
4-[1-(2-nitrobenzoyl)piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256727
(3-chlorophenyl)-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122259322
(2-fluorophenyl)-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122258327
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 119100780
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 122259305
[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 121146504
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-quinoxalin-6-ylmethanone
CID 119100812

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone (CID 122259334) is [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCCC(Oc2ncc(Cl)cn2)C1.
What is the InChIKey of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is GZYYBBXBRXOBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c17-11-8-18-16(19-9-11)25-12-4-3-7-20(10-12)15(22)13-5-1-2-6-14(13)21(23)24/h1-2,5-6,8-9,12H,3-4,7,10H2.
What are the key properties of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone?
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 362.77 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 122259334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).